SpringerLink
Log in

Theoretical Study on Catalytic Capture and Fixation of Carbon Dioxide by Metal–Organic Frameworks (MOFs)

  • Chapter
  • First Online:
Metal-Organic Frameworks (MOFs) as Catalysts

  • 1745 Accesses

Abstract

Over the years, the production of carbon dioxide (CO2) has been on the rise owing to industrialization, and globalization. The presence of excess CO2 in the atmosphere has been causing a lot of problems lately; the major one being global warming due to its severe impact on the ozone layer. In the last few decades, the main problem bogging scientists and environmentalists is how to capture and store excessive CO2 and stop it from entering the carbon cycle. Further, since CO2 is made of essential elements like carbon and oxygen, it would be highly economical and environment-friendly, if somehow this could be converted to some other form that could be used as a fuel. The tricky part is to capture CO2 gas and for that, various methods have been employed, adsorption being quite efficient and inexpensive among them. There are many adsorbents in use for capturing CO2, but metal–organic frameworks (MOFs) have piqued the interest of scientists owing to their valuable properties like high surface area, resilience to water and chemicals, economic viability, and environment-friendliness. MOFs have also been used as a catalyst to reduce CO2 into other energy-rich compounds. To understand the mechanism of action of MOF for CO2 adsorption, molecular modeling and simulation techniques have been in use. One major advantage of MOFs is that it has organic ligands connecting metal ions, wherein functionalities of the organic groups can be changed to increase its catalytic and adsorption power. Such a feature of changing metal ions and organic functionalities to develop better MOFs can easily be studied by using computational methods along with experiments. This chapter addresses various computational techniques used to study MOFs which could not only capture CO2 but reduce them to form valuable energy-rich substances.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 149.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 199.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free ship** worldwide - see info
Hardcover Book
USD 199.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free ship** worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Similar content being viewed by others

Abbreviations

MOFs:

Metal–Organic Frameworks

Ppm:

Parts per million

CCS:

CO2 Capture and Storage

BDC:

1,4-Benzenedicarboxylate

BTT:

1,2,5-Benzenetristetrazolate

BPZ:

Bipyrazole

BTP:

Benzenetripyrazolate

MIL:

Matérial Institut Lavoisier

DFT:

Density Functional Theory

PDFT:

Periodic Density Functional Theory

MD:

Molecular Dynamics

GCMC:

Grand Canonical Monte Carlo

OX:

Oxalate

HATZ:

3-Amino-1,2,4- triazole

PCN:

Porous Coordination Network

TZC:

Tetrazole-5-carboxylate

DPP:

1,3-Di(4-pyridyl) propane

NJU-Bai3:

Nan**g University Bai group

BTB:

1, 3, 5—Tris (4-carboxyphenyl)benzene

TATB:

4,4′,4″-S-Triazine-2,4,6-triyl-tribenzoic acid

NH2-BDC:

2-Aminoterephthalic acid

dpNDI:

N,N′-di(4-pyridyl)-1,4,5,8-naphthalenediimide

BPDA:

N,N′-bis(4-pyridinyl)-1,4-benzenedicarboxamide

DMA:

N,N-di-methylacetamide

TEPA:

Tetraethylenepentamine

DOPDC:

4,4′-Dioxidobiphenyl-3,3′-dicarboxylate

H2SBPDC:

2,2′-Sulfone-4,4′-biphenyldicarboxylate

BTC:

1,3,5-Benzenetricarboxylate

TZPA:

5-(4-(Tetrazol-5-yl)phenyl)isophthalate

BTDC:

2,2′-Bithiophene-5,5′-dicarboxylate)

BFDC:

2,2′-Bifuran-5,5′-dicarboxylate

FDCA:

9-Fluorenone-2,7-dicarboxylate

DTDAO:

Dibenzo[b,d]thiophene-3,7-dicarboxylate 5,5-dioxide

DOBDC:

2,5-Dioxido-1,4-benzenedicarboxylate

H2CBPTZ:

3-(4-Carboxylbenzene)-5-(2-pyrazinyl)-1H-1,2,4-triazole

TDM:

Tetrakis[(3,5-dicarboxyphenyl)oxamethyl]methane

BTTA:

2,5-Di(1H-1,2,4-triazol-1-yl)terephthalate

DABCO:

1,4-Diazabicyclo[2.2.2]octane

MTV-MOFs:

Multivariate metal–organic frameworks

NH2-BDC:

2-Aminobenzenedicarboxylic acid

BPHZ:

1,2-Bis(4-[pirydyl-methylene)hydrazine

NDPA:

5,5′-(Naphthalene-2,7-diyl)diisophthalate

H2BDIM:

1,5-Dihydrobenzo[1,2-d:4,5-d′]diimidazole

CoRE-MOFs:

Computation-ready, Experimental MOFs

ML:

Machine Learning

ANNs:

Artificial neural networks

EMD:

Equilibrium molecular dynamics

GGA:

Generalized Gradient Approximation

QM/MM:

Quantum Mechanics/Molecular Mechanics

UFF:

Universal Force Field

MMSV:

Morse–Morse–spline–van der Waals

HF:

Hartree-Fock

GMC:

Gibbs Ensemble Monte Carlo

DPDS:

4,4′-Dipyridyldisulfide

IRMOFs:

Isoreticular metal–organic frameworks

STP:

Standard Temperature And Pressure

ZIFs:

Zeolitic Imidazolate Frameworks

CBMC:

Configurational-Bias Monte Carlo

ABDC:

2-Amino-1,4-benzenedicarboxylic acid

H2Me2BPZ:

3,3′-Dimethyl-1H,1′H-4,4′-bipyrazole

DHBDC:

2,5-Dihydroxybenzenedicarboxylate

BPTC:

3,3′,5,5′-Biphenyltetracarboxylate

CCs:

Cyclic carbonates

DMA:

Dimethylamine

NH3-TPD:

Temperature-programmed Desorption

TBAB:

Tetra-butylammonium bromide

HOMO:

Highest Occupied Molecular Orbital

LUMO:

Lowest Unoccupied Molecular Orbital

BPY:

4,4′-Bipyridine

NPs:

Nanoparticles

POM:

Polyoxometalate

M-PMOF:

Polyoxometalate-Metalloporphyrin Organic Frameworks

H2BBTA:

1H,5H-benzo(1,2-d:4,5-d′)bistriazole

PAN:

Polyacrylonitrile

OD Cu/C:

Oxide-derived Cu/carbon

TPSS:

Tao-Perdew-Staroverov-Scuseria

ATA:

2-Aminoterephthalic acid

PHEN:

1,10 Phenanthroline

CPTPY:

Bis(4′-(4-carboxyphenyl)-terpyridine

References

  1. Abdelkader-Fernández VK, Fernandes DM, Freire C (2020) Carbon-based electrocatalysts for CO2 electroreduction produced via MOF, biomass, and other precursors carbonization: a review. J CO2 Util 42:101350

    Google Scholar 

  2. Abimanyu H, Kim CS, Ahn BS, Yoo KS (2007) Synthesis of dimethyl carbonate by transesterification with various MgO-CeO2 mixed oxide catalysts. Catal Lett 118(1–2):30–35

    Article  CAS  Google Scholar 

  3. Albanese E, Civalleri B, Ferrabone M, Bonino F, Galli S, Maspero A, Pettinari C (2012) Theoretical and experimental characterization of pyrazolato-based Ni(II) metal-organic frameworks. J Mater Chem 22(42):22592–22602

    Article  CAS  Google Scholar 

  4. Alkhatib II, Garlisi C, Pagliaro M, Al-Ali K, Palmisano G (2020) Metal-organic frameworks for photocatalytic CO2 reduction under visible radiation: a review of strategies and applications. Catal Today 340:209–224

    Article  CAS  Google Scholar 

  5. Alsmail NH, Suyetin M, Yan Y, Cabot R, Krap CP, Lü J, Easun TL, Bichoutskaia E, Lewis W, Blake AJ, Schröder M (2014) Analysis of high and selective uptake of CO2 in an oxamide-containing {Cu2(OOCR)4}-based metal-organic framework. Chem Eur J 20(24):7317–7324

    Article  CAS  PubMed  Google Scholar 

  6. Anderson TR, Hawkins E, Jones PD (2016) CO2, the greenhouse effect and global warming: from the pioneering work of Arrhenius and Callendar to today’s Earth system models. Endeavour 40(3):178–187

    Article  PubMed  Google Scholar 

  7. Andirova D, Cogswell CF, Lei Y, Choi S (2016) Effect of the structural constituents of metal organic frameworks on carbon dioxide capture. Micropor Mesopor Mat 219:276–305

    Article  CAS  Google Scholar 

  8. Baima J, Macchieraldo R, Pettinari C, Casassa S (2015) Ab initio investigation of the affinity of novel bipyrazolate-based MOFs towards H2 and CO2. CrystEngComm 17(2):448–455

    Article  CAS  Google Scholar 

  9. Balbuena PB, Yu J (2015) How impurities affect CO2 capture in metal-organic frameworks modified with different functional groups. ACS Sustain Chem Eng 3(1):117–124

    Article  Google Scholar 

  10. Bernini MC, García Blanco AA, Villarroel-Rocha J, Fairen-Jimenez D, Sapag K, Ramirez-Pastor AJ, Narda GE (2015) Tuning the target composition of amine-grafted CPO-27-Mg for capture of CO2 under post-combustion and air filtering conditions: a combined experimental and computational study. Dalton Trans 44(43):18970–18982

    Article  CAS  PubMed  Google Scholar 

  11. Borboudakis G, Stergiannakos T, Frysali M, Klontzas E, Tsamardinos I, Froudakis GE (2017) Chemically intuited, large-scale screening of MOFs by machine learning techniques. Npj Computat Mater 3(1):40

    Article  Google Scholar 

  12. Burns TD, Pai KN, Subraveti SG, Collins SP, Krykunov M, Rajendran A, Woo TK (2020) Prediction of MOF performance in vacuum swing adsorption systems for postcombustion CO2 capture based on integrated molecular simulations, process optimizations, and machine learning models. Environ Sci Technol 54(7):4536–4544

    Article  CAS  PubMed  Google Scholar 

  13. Cazorla C (2015) The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials. Coord Chem Rev 300:142–163

    Article  CAS  Google Scholar 

  14. Chavan S, Vitillo JG, Gianolio D, Zavorotynska O, Civalleri B, Jakobsen S, Nilsen MH, Valenzano L, Lamberti C, Lillerud KP, Bordiga S (2012) H2 storage in isostructural UiO-67 and UiO-66 MOFs. Phys Chem Chem Phys 14:1614–1626

    Article  CAS  PubMed  Google Scholar 

  15. Chen L, Morrison CA, Düren T (2012) Improving predictions of gas adsorption in metal-organic frameworks with coordinatively unsaturated metal sites: model potentials, ab initio parameterization, and gcmc simulations. J Phys Chem C 116(35):18899–18909

    Article  CAS  Google Scholar 

  16. Chung YG, Gómez-Gualdrón DA, Li P, Leperi KT, Deria P, Zhang H, Vermeulen NA, Stoddart JF, You F, Hupp JT, Farha OK, Snurr RQ (2016) In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm. Sci Adv 2:e1600909

    Google Scholar 

  17. Civalleri B, Napoli F, Noël Y, Roetti C, Dovesi R (2006) Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study. CrystEngComm 8(5):364–371

    Article  CAS  Google Scholar 

  18. Coudert FX, Fuchs AH (2016) Computational characterization and prediction of metal-organic framework properties. Coord Chem Rev 307:211–236

    Article  CAS  Google Scholar 

  19. Cui WG, Zhang GY, Hu TL, Bu XH (2019) Metal-organic framework-based heterogeneous catalysts for the conversion of C1 chemistry: CO, CO2 and CH4. Coord Chem Rev 387:79–120

    Article  CAS  Google Scholar 

  20. D’Amore M, Civalleri B, Bush IJ, Albanese E, Ferrabone M (2019) Elucidating the interaction of CO2 in the giant metal-organic framework MIL-100 through large-scale periodic ab initio modeling. J Phys Chem C 123(47):28677–28687

    Article  Google Scholar 

  21. Deng X, Yang W, Li S, Liang H, Shi Z, Qiao Z (2020) Large-scale screening and machine learning to predict the computation-ready, experimental metal-organic frameworks for CO2 capture from air. Appl Sci 10(2):569

    Article  CAS  Google Scholar 

  22. Din IU, Usman M, Khan S, Helal A, Alotaibi MA, Alharthi AI, Centi G (2021) Prospects for a green methanol thermo-catalytic process from CO2 by using MOFs based materials: a mini-review. J CO2 Util 43:101361

    Google Scholar 

  23. Ding L, Yazaydin AÖ (2012) Subscriber access provided by UNIV OF CALGARY how well do metal-organic frameworks tolerate flue gas impurities? J Phys Chem C

    Google Scholar 

  24. Ding L, Yazaydin AO (2013) The effect of SO2 on CO2 capture in zeolitic imidazolate frameworks. Phys Chem Chem Phys 15(28):11856–11861

    Article  CAS  PubMed  Google Scholar 

  25. Duan J, Yang Z, Bai J, Zheng B, Li Y, Li S (2012) Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies. Chem Comm 48(25):3058–3060

    Article  CAS  PubMed  Google Scholar 

  26. Eddaoudi M, Moler DB, Li H, Chen B, Reineke TM, O’Keeffe M, Yaghi OM (2001) Modular chemistry: secondary building units as a basis for the design of highly porous and robust metal-organic carboxylate frameworks. Acc Chem Res 34(4):319–330

    Article  CAS  PubMed  Google Scholar 

  27. Elcheikh Mahmoud M, Audi H, Assoud A, Ghaddar TH, Hmadeh M (2019) Metal-organic framework photocatalyst incorporating Bis(4′-(4-carboxyphenyl)-terpyridine)ruthenium(II) for visible-light-driven carbon dioxide reduction. J Am Chem Soc 141(17):7115–7121

    Article  CAS  PubMed  Google Scholar 

  28. Erba A, Baima J, Bush I, Orlando R, Dovesi R (2017) Large-scale condensed matter DFT simulations: performance and capabilities of the CRYSTAL code. J Chem Theory Comput 13(10):5019–5027

    Article  CAS  PubMed  Google Scholar 

  29. Ethiraj J, Albanese E, Civalleri B, Vitillo JG, Bonino F, Chavan S, Shearer GC, Lillerud KP, Bordiga S (2014) Carbon dioxide adsorption in amine-functionalized mixed-ligand metal-organic frameworks of UiO-66 topology. Chemsuschem 7(12):3382–3388

    Article  CAS  PubMed  Google Scholar 

  30. Fanourgakis GS, Gkagkas K, Tylianakis E, Froudakis GE (2020) A universal machine learning algorithm for large-scale screening of materials. J Am Chem Soc 142(8):3814–3822

    Article  CAS  PubMed  Google Scholar 

  31. Fernandez M, Barnard AS (2016) Geometrical properties can predict CO2 and N2 adsorption performance of metal-organic frameworks (MOFs) at low pressure. ACS Comb Sci 18(5):243–252

    Article  CAS  PubMed  Google Scholar 

  32. Fukuoka S, Kawamura M, Komiya K, Tojo M, Hachiya H, Hasegawa K, Aminaka M, Okamoto H, Fukawa I, Konno S (2003) A novel non-phosgene polycarbonate production process using by-product CO2 as starting material. Green Chem 5(5):497–507

    Article  CAS  Google Scholar 

  33. Furukawa H, Cordova KE, O’Keeffe M, Yaghi OM (2013) The chemistry and applications of metal-organic frameworks. Science 341(6149):1230444

    Article  PubMed  Google Scholar 

  34. Garba MD, Usman M, Khan S, Shehzad F, Galadima A, Ehsan MF, Ghanem AS, Humayun M (2021) CO2 towards fuels: a review of catalytic conversion of carbon dioxide to hydrocarbons. J Environ Chem Eng 9(2):104756

    Google Scholar 

  35. Gascon J, Hernández-Alonso MD, Almeida AR, van Klink GPM, Kapteijn F, Mul G (2008) Isoreticular MOFs as efficient photocatalysts with tunable band gap: an operando FTIR study of the photoinduced oxidation of propylene. Chemsuschem 1:981–983

    Article  CAS  PubMed  Google Scholar 

  36. Gelfand BS, Huynh RPS, Collins SP, Woo TK, Shimizu GKH (2017) Computational and experimental assessment of CO2 uptake in phosphonate monoester metal-organic frameworks. Chem Mater 29(24):10469–10477

    Article  CAS  Google Scholar 

  37. Ghanbari T, Abnisa F, Wan Daud WMA (2020) A review on production of metal organic frameworks (MOF) for CO2 adsorption. Sci Total Environ 707:135090

    Google Scholar 

  38. Haldar R, Reddy SK, Suresh VM, Mohapatra S, Balasubramanian S, Maji TK (2014) Flexible and rigid amine-functionalized microporous frameworks based on different secondary building units: supramolecular isomerism, selective CO2 capture, and catalysis. Chem Eur J 20(15):4347–4356

    Article  CAS  PubMed  Google Scholar 

  39. Han B, Ou X, Deng Z, Song Y, Tian C, Deng H, Xu YJ, Lin Z (2018) Nickel metal-organic framework monolayers for photoreduction of diluted CO2: metal-node-dependent activity and selectivity. Angew Chemie Int Ed 57(51):16811–16815

    Article  CAS  Google Scholar 

  40. Han SS, Jung DH, Heo J (2013) Interpenetration of metal organic frameworks for carbon dioxide capture and hydrogen purification: good or bad? J Phys Chem C 117(1):71–77

    Article  CAS  Google Scholar 

  41. Haszeldine RS (2009) Carbon capture and storage: how green can black be? Science 325:1647–1652

    Article  CAS  PubMed  Google Scholar 

  42. Hu J, Liu Y, Liu J, Gu C, Wu D (2018) Effects of incorporated oxygen and sulfur heteroatoms into ligands for CO2/N2 and CO2/CH4 separation in metal-organic frameworks: a molecular simulation study. Fuel 226:591–597

    Article  CAS  Google Scholar 

  43. Huang X, Lu J, Wang W, Wei X, Ding J (2016) Experimental and computational investigation of CO2 capture on amine grafted metal-organic framework NH2-MIL-101. Appl Surf Sci 371:307–313

    Article  CAS  Google Scholar 

  44. Jasuja H, Burtch NC, Huang YG, Cai Y, Walton KS (2013) Kinetic water stability of an isostructural family of zinc-based pillared metal-organic frameworks. Langmuir 29(2):633–642

    Article  CAS  PubMed  Google Scholar 

  45. Jia M, Choi C, Wu TS, Ma C, Kang P, Tao H, Fan Q, Hong S, Liu S, Soo YL, Jung Y, Qiu J, Sun Z (2018) Carbon-supported Ni nanoparticles for efficient CO2 electroreduction. Chem Sci 9(47):8775–8780

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  46. Kazemi S, Safarifard V (2018) Carbon dioxide capture in MOFs: the effect of ligand functionalization. Polyhedron 154:236–251

    Article  CAS  Google Scholar 

  47. Krishna R, van Baten JM (2011) Investigating the potential of MgMOF-74 membranes for CO2 capture. J Membr Sci 377(1–2):249–260

    Article  CAS  Google Scholar 

  48. Lee CH, Huang HY, Liu YH, Luo TT, Lee GH, Peng SM, Jiang JC, Chao I, Lu KL (2013) Cooperative effect of unsheltered amide groups on CO2 adsorption inside open-ended channels of a zinc(II)-organic framework. Inorg Chem 52(7):3962–3968

    Article  CAS  PubMed  Google Scholar 

  49. Lee K, Howe JD, Lin LC, Smit B, Neaton JB (2015) Small-molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design. Chem Mater 27(3):668–678

    Article  CAS  Google Scholar 

  50. Lescouet T, Chizallet C, Farrusseng D (2012) The origin of the activity of amine-functionalized metal-organic frameworks in the catalytic synthesis of cyclic carbonates from epoxide and CO2. ChemCatChem 4(11):1725–1728

    Article  CAS  Google Scholar 

  51. Lewis DW, Ruiz-Salvador AR, Gómez A, Rodriguez-Albelo LM, Coudert F-X, Slater B, Cheetham AK, Mellot-Draznieks C (2009) Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues. CrystEngComm 11:2272–2276

    Article  CAS  Google Scholar 

  52. Li D, Kassymova M, Cai X, Zang SQ, Jiang HL (2020) Photocatalytic CO2 reduction over metal-organic framework-based materials. Coord Chem Rev 412:213262

    Google Scholar 

  53. Li H, Li L, Lin R-B, Zhou W, Zhang Z, **ang S, Chen B (2019) Porous metal-organic frameworks for gas storage and separation: status and challenges. EnergyChem 1(1):100006

    Google Scholar 

  54. Li JR, Ma Y, McCarthy MC, Sculley J, Yu J, Jeong HK, Balbuena PB, Zhou HC (2011) Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks. Coord Chem Rev 255(15–16):1791–1823

    Article  CAS  Google Scholar 

  55. Li JR, Yu J, Lu W, Sun LB, Sculley J, Balbuena PB, Zhou HC (2013) Porous materials with pre-designed single-molecule traps for CO2 selective adsorption. Nat Commun 4:1538

    Article  PubMed  Google Scholar 

  56. Li P, Chen J, Zhang J, Wang X (2015) Water stability and competition effects toward CO2 adsorption on metal organic frameworks. Sep Purif Rev 44(1):19–27

    Article  CAS  Google Scholar 

  57. Li PZ, Wang XJ, Zhang K, Nalaparaju A, Zou R, Zou R, Jiang J, Zhao Y (2014) ‘Click’-extended nitrogen-rich metal–organic frameworks and their high performance in CO2-selective capture. Chem Comm 50(36):4683–4685

    Article  CAS  PubMed  Google Scholar 

  58. Li S, Chung YG, Simon CM, Snurr RQ (2017) High-throughput computational screening of multivariate metal-organic frameworks (MTV-MOFs) for CO2 capture. J Phys Chem Lett 8(24):6135–6141

    Article  CAS  PubMed  Google Scholar 

  59. Li S, Zhang Y, Hu Y, Wang B, Sun S, Yang X, He H (2021) Predicting metal-organic frameworks as catalysts to fix carbon dioxide to cyclic carbonate by machine learning. J Materiomics 7(5):1029–1038

    Article  Google Scholar 

  60. Li W, Li S (2018) CO2 adsorption performance of functionalized metal-organic frameworks of varying topologies by molecular simulations. Chem eng Sci 189:65–74

    Article  CAS  Google Scholar 

  61. Liang J, Huang YB, Cao R (2019) Metal–organic frameworks and porous organic polymers for sustainable fixation of carbon dioxide into cyclic carbonates. Coord Chem Rev 378:32–65

    Article  CAS  Google Scholar 

  62. Liang L, Liu C, Jiang F, Chen Q, Zhang L, Xue H, Jiang HL, Qian J, Yuan D, Hong M (2017) Carbon dioxide capture and conversion by an acid-base resistant metal-organic framework. Nat Commun 8(1):1233

    Article  PubMed  PubMed Central  Google Scholar 

  63. Liang W, Babarao R, Church TL, D’Alessandro DM (2015) Tuning the cavities of zirconium-based MIL-140 frameworks to modulate CO2 adsorption. Chem Comm 51(56):11286–11289

    Article  CAS  PubMed  Google Scholar 

  64. Lin RB, ** multifunctional metal-organic frameworks. Coord Chem Rev 384:21–36

    Article  CAS  Google Scholar 

  65. Lu SI, Liao JM, Huang XZ, Lin CH, Ke SY, Wang CC (2017) Probing adsorption sites of carbon dioxide in metal organic framework of [Zn(bdc)(dpds)]n: a molecular simulation study. Chem Phys 497:1–9

    Article  CAS  Google Scholar 

  66. Luo F, Wang MS, Luo MB, Sun GM, Song YM, Li PX, Guo GC (2012) Functionalizing the pore wall of chiral porous metal–organic frameworks by distinct –H, –OH, –NH2, –NO2, –COOH shutters showing selective adsorption of CO, tunable photoluminescence, and direct white-light emission. Chem Comm 48(48):5989–5991

    Article  CAS  PubMed  Google Scholar 

  67. Luo F, Yan C, Dang L, Krishna R, Zhou W, Wu H, Dong X, Han Y, Hu TL, O’Keeffe M, Wang L, Luo M, Lin RB, Chen B (2016) UTSA-74: A MOF-74 isomer with two accessible binding sites per metal center for highly selective gas separation. J Am Chem Soc 138(17):5678–5684

    Article  CAS  PubMed  Google Scholar 

  68. Maihom T, Wannakao S, Boekfa B, Limtrakul J (2013) Production of formic acid via hydrogenation of CO2 over a copper-alkoxide-functionalized MOF: a mechanistic study. J Phys Chem C 117(34):17650–17658

    Article  CAS  Google Scholar 

  69. McDonald TM, Mason JA, Kong X, Bloch ED, Gygi D, Dani A, Crocellà V, Giordanino F, Odoh SO, Drisdell WS, Vlaisavljevich B, Dzubak AL, Poloni R, Schnell SK, Planas N, Lee K, Pascal T, Wan LF, Prendergast D, Neaton JB, Smit B, Kortright JB, Gagliardi L, Bordiga S, Reimer JA, Long JR (2015) Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature 519(7543):303–308

    Article  CAS  PubMed  Google Scholar 

  70. Mercuri G, Giambastiani G, di Nicola C, Pettinari C, Galli S, Vismara R, Vivani R, Costantino F, Taddei M, Atzori C, Bonino F, Bordiga S, Civalleri B, Rossin A (2021) Metal–organic frameworks in Italy: from synthesis and advanced characterization to theoretical modeling and applications. Coord Chem Rev 437:213861

    Google Scholar 

  71. Mohideen MIH, Pillai RS, Adil K, Bhatt PM, Belmabkhout Y, Shkurenko A, Maurin G, Eddaoudi M (2017) A fine-tuned MOF for gas and vapor separation: a multipurpose adsorbent for acid gas removal, dehydration, and BTX sieving. Chem 3(5):822–833

    Article  CAS  Google Scholar 

  72. Moomaw WR, Chmura GL, Davies GT, Finlayson CM, Middleton BA, Natali SM, Perry JE, Roulet N, Sutton-Grier AE (2018) Wetlands in a changing climate: science, policy and management. Wetlands 38(2):183–205

    Article  Google Scholar 

  73. Mosca N, Vismara R, Fernandes JA, Casassa S, Domasevitch KV, Bailon-Garcia E, Maldonado-Hodar FJ, Pettinari C, Galli S (2017) CH3-tagged Bis(pyrazolato)-based coordination polymers and metal-organic frameworks: an experimental and theoretical insight. Cryst Growth Des 17(7):3854–3867

    Article  CAS  Google Scholar 

  74. North M, Pasquale R, Young C (2010) Synthesis of cyclic carbonates from epoxides and CO2. Green Chem 12(9):1514–1539

    Article  CAS  Google Scholar 

  75. Oraee-Mirzamani B, Cockerill T, Makuch Z (2013) Risk assessment and management associated with CCS. Energy Procedia 37:4757–4764

    Article  CAS  Google Scholar 

  76. Pal TK, De D, Bharadwaj PK (2020) Metal–organic frameworks for the chemical fixation of CO2 into cyclic carbonates. Coord Chem Rev 408:213173

    Google Scholar 

  77. Pan F, Zhang H, Liu K, Cullen DA, More KL, Wang M, Feng Z, Wang G, Wu G, Li Y (2018) Unveiling active sites of CO2 reduction on nitrogen coordinated and atomically dispersed iron and cobalt catalysts. ACS Catal 8(4):3116–3122

    Article  CAS  Google Scholar 

  78. Park J, Kim H, Han SS, Jung Y (2012) Tuning metal-organic frameworks with open-metal sites and its origin for enhancing CO2 affinity by metal substitution. J Phys Chem Lett 3(7):826–829

    Article  CAS  PubMed  Google Scholar 

  79. Petrovic B, Gorbounov M, Masoudi Soltani S (2021) Influence of surface modification on selective CO2 adsorption: a technical review on mechanisms and methods. Micropor Mesopor Mater 312:110751

    Google Scholar 

  80. Poloni R, Smit B, Neaton JB (2012a) Ligand-assisted enhancement of CO2 capture in metal-organic frameworks. J Am Chem Soc 134(15):6714–6719

    Google Scholar 

  81. Poloni R, Smit B, Neaton JB (2012b) CO2 capture by metal-organic frameworks with van der Waals density functionals. J Phys Chem A 116(20):4957–4964

    Google Scholar 

  82. Pongsajanukul P, Parasuk V, Fritzsche S, Assabumrungrat S, Wongsakulphasatch S, Bovornratanaraks T, Chokbunpiam T (2017) Theoretical study of carbon dioxide adsorption and diffusion in MIL-127(Fe) metal organic framework. Chem Phys 491:118–125

    Article  CAS  Google Scholar 

  83. Qiao Z, Wang N, Jiang J, Zhou J (2016a) Design of amine-functionalized metal-organic frameworks for CO2 separation: the more amine, the better? Chem Comm 52(5):974–977

    Google Scholar 

  84. Qiao Z, Zhang K, Jiang J (2016b) In silico screening of 4764 computation-ready, experimental metal-organic frameworks for CO2 separation. J Mater Chem A 4(6):2105–2114

    Google Scholar 

  85. Rahimi M, Moosavi SM, Smit B, Hatton TA (2021) Toward smart carbon capture with machine learning. Cell Rep Phys Sci 2(4):100396

    Google Scholar 

  86. Raja DS, Chang IH, Jiang YC, Chen HT, Lin CH (2015) Enhanced gas sorption properties of a new sulfone functionalized aluminum metal-organic framework: synthesis, characterization, and DFT studies. Micropor Mesopor Mater 216:20–26

    Article  CAS  Google Scholar 

  87. Rana MK, Koh HS, Hwang J, Siegel DJ (2012) Comparing van der Waals density functionals for CO2 adsorption in metal organic frameworks. J Phys Chem C 116(32):16957–16968

    Article  CAS  Google Scholar 

  88. Rogacka J, Seremak A, Luna-Triguero A, Formalik F, Matito-Martos I, Firlej L, Calero S, Kuchta B (2021) High-throughput screening of metal–organic frameworks for CO2 and CH4 separation in the presence of water. Chem Eng J 403:126392

    Google Scholar 

  89. Shao P, Yi L, Chen S, Zhou T, Zhang J (2020) Metal-organic frameworks for electrochemical reduction of carbon dioxide: the role of metal centers. J Energy Chem 40:156–170

    Article  Google Scholar 

  90. Shearer GC, Colombo V, Chavan S, Albanese E, Civalleri B, Maspero A, Bordiga S (2013) Stability vs. reactivity: Understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods. Dalton Trans 42(18):6450–6458

    Google Scholar 

  91. Shen Q, Huang X, Liu J, Guo C, Zhao G (2017) Biomimetic photoelectrocatalytic conversion of greenhouse gas carbon dioxide: Two-electron reduction for efficient formate production. Appl Catal B Environ 201:70–76

    Article  CAS  Google Scholar 

  92. Sikdar N, Bonakala S, Haldar R, Balasubramanian S, Maji TK (2016) Dynamic entangled porous framework for hydrocarbon (C2–C3) storage, CO2 capture, and separation. Chem Eur J 22(17):6059–6070

    Article  CAS  PubMed  Google Scholar 

  93. Singh Dhankhar S, Sharma N, Kumar S, Dhilip Kumar TJ, Nagaraja CM (2017) Rational design of a bifunctional, two-fold interpenetrated ZnII-metal–organic framework for selective adsorption of CO2 and efficient aqueous phase sensing of 2,4,6-trinitrophenol. Chem Eur J 23(64):16204–16212

    Article  CAS  PubMed  Google Scholar 

  94. Skoulidas AI, Sholl DS (2005) Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations. J Phys Chem B 109(33):15760–15768

    Article  CAS  PubMed  Google Scholar 

  95. Su X, Xu J, Liang B, Duan H, Hou B, Huang Y (2016) Catalytic carbon dioxide hydrogenation to methane: a review of recent studies. J Energy Chem 25(4):553–565

    Article  Google Scholar 

  96. Sun D, Liu W, Qiu M, Zhang Y, Li Z (2015) Introduction of a mediator for enhancing photocatalytic performance via post-synthetic metal exchange in metal-organic frameworks (MOFs). Chem Comm 51(11):2056–2059

    Article  CAS  PubMed  Google Scholar 

  97. Tamura M, Honda M, Noro K, Nakagawa Y, Tomishige K (2013) Heterogeneous CeO2-catalyzed selective synthesis of cyclic carbamates from CO2 and aminoalcohols in acetonitrile solvent. J Catal 305:191–203

    Article  CAS  Google Scholar 

  98. Tekalgne MA, Do HH, Hasani A, van Le Q, Jang HW, Ahn SH, Kim SY (2020) Two-dimensional materials and metal-organic frameworks for the CO2 reduction reaction. Mater Today Adv 5:100038

    Google Scholar 

  99. Teo HWB, Chakraborty A, Kayal S (2017) Evaluation of CH4 and CO2 adsorption on HKUST-1 and MIL-101(Cr) MOFs employing Monte Carlo simulation and comparison with experimental data. Appl Therm Eng 110:891–900

    Article  CAS  Google Scholar 

  100. Torrisi A, Bell RG, Mellot-Draznieks C (2013) Predicting the impact of functionalized ligands on CO2 adsorption in MOFs: a combined DFT and grand canonical Monte Carlo study. Micropor Mesopor Mater 168:225–238

    Article  CAS  Google Scholar 

  101. Vaidhyanathan R, Iremonger SS, Shimizu GKH, Boyd PG, Alavi S, Woo TK (2010) Direct observation and quantification of CO2 binding within an amine-functionalized nanoporous solid. Science 330:650

    Article  CAS  PubMed  Google Scholar 

  102. Valenzano L, Civalleri B, Chavan S, Bordiga S, Nilsen MH, Jakobsen S, Lillerud KP, Lamberti C (2011a) Disclosing the complex structure of UiO-66 metal organic framework: a synergic combination of experiment and theory. Chem Mater 23(7):1700–1718

    Google Scholar 

  103. Valenzano L, Civalleri B, Sillar K, Sauer J (2011b) Heats of adsorption of CO and CO2 in metal-organic frameworks: quantum mechanical study of CPO-27-M (M = Mg, Ni, Zn). J Phys Chem C 115(44):21777–21784

    Google Scholar 

  104. Walker AM, Civalleri B, Slater B, Mellot-Draznieks C, Corà F, Zicovich-Wilson CM, Román-Pérez G, Soler JM, Gale JD (2010) Flexibility in a metal-organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al). Angew Chem Int Ed 49(41):7501–7503

    Article  CAS  Google Scholar 

  105. Wang B, Huang H, Lv XL, **e Y, Li M, Li JR (2014) Tuning CO2 selective adsorption over N2 and CH4 in UiO-67 analogues through ligand functionalization. Inorg Chem 53(17):9254–9259

    Article  CAS  PubMed  Google Scholar 

  106. Wang HH, Hou L, Li YZ, Jiang CY, Wang YY, Zhu Z (2017) Porous MOF with highly efficient selectivity and chemical conversion for CO2. ACS Appl Mater Interfaces 9(21):17969–17976

    Article  CAS  PubMed  Google Scholar 

  107. Wang HH, Shi WJ, Hou L, Li GP, Zhu Z, Wang YY (2015) A cationic MOF with high uptake and selectivity for CO2 due to multiple CO2-philic sites. Chem Eur J 21(46):16525–16531

    Article  CAS  PubMed  Google Scholar 

  108. Wang X, Chen Z, Zhao X, Yao T, Chen W, You R, Zhao C, Wu G, Wang J, Huang W, Yang J, Hong X, Wei S, Wu Y, Li Y (2018a) Regulation of coordination number over single co sites: triggering the efficient electroreduction of CO2. Angew Chem Int Ed 57(7):1944–1948

    Google Scholar 

  109. Wang XK, Liu J, Zhang L, Dong LZ, Li SL, Kan YH, Li DS, Lan YQ (2019) Monometallic catalytic models hosted in stable metal-organic frameworks for tunable CO2 photoreduction. ACS Catal 9(3):1726–1732

    Article  CAS  Google Scholar 

  110. Wang Y, Huang NY, Shen JQ, Liao PQ, Chen XM, Zhang JP (2018b) Hydroxide Ligands cooperate with catalytic centers in metal-organic frameworks for efficient photocatalytic CO2 reduction. J Am Chem Soc 140(1):38–41

    Google Scholar 

  111. Wang YR, Huang Q, He CT, Chen Y, Liu J, Shen FC, Lan YQ (2018c) Oriented electron transmission in polyoxometalate-metalloporphyrin organic framework for highly selective electroreduction of CO2. Nat Commun 9(1)

    Google Scholar 

  112. Wells BA, Liang Z, Marshall M, Chaffee AL (2009) Modeling gas adsorption in metal organic frameworks. Energy Procedia 1(1):1273–1280

    Article  CAS  Google Scholar 

  113. Wilmer CE, Farha OK, Bae YS, Hupp JT, Snurr RQ (2012) Structure-property relationships of porous materials for carbon dioxide separation and capture. Energy Environ Sci 5(12):9849–9856

    Article  CAS  Google Scholar 

  114. Wilmer CE, Snurr RQ (2011) Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: calculation of framework charges via charge equilibration. Chem Eng J 171(3):775–781

    Article  CAS  Google Scholar 

  115. Wriedt M, Sculley JP, Yakovenko AA, Ma Y, Halder GJ, Balbuena PB, Zhou HC (2012) Low-energy selective capture of carbon dioxide by a pre-designed elastic single-molecule trap. Angew Chem Int Ed 51(39):9804–9808

    Article  CAS  Google Scholar 

  116. Wu D, Maurin G, Yang Q, Serre C, Jobic H, Zhong C (2014) Computational exploration of a Zr-carboxylate based metal-organic framework as a membrane material for CO2 capture. J Mater Chem A 2(6):1657–1661

    Article  CAS  Google Scholar 

  117. Wu Y, Song X, Xu S, Yu T, Zhang J, Qi Q, Gao L, Zhang J, **ao G (2019a) [(CH3)2NH2][M(COOH)3] (M=Mn, Co, Ni, Zn) MOFs as highly efficient catalysts for chemical fixation of CO2 and DFT studies. Mol Catal 475:110485

    Google Scholar 

  118. Wu Y, Song X, Zhang J, Xu S, Gao L, Zhang J, **ao G (2019b) Mn-based MOFs as efficient catalysts for catalytic conversion of carbon dioxide into cyclic carbonates and DFT studies. Chem Eng Sci 201:288–297

    Google Scholar 

  119. **a W, Mahmood A, Zou R, Xu Q (2015) Metal–organic frameworks and their derived nanostructures for electrochemical energy storage and conversion. Energy Environ Sci 8(7):1837–1866

    Article  CAS  Google Scholar 

  120. Xu G, Meng Z, Guo X, Zhu H, Deng K, **ao C, Liu Y (2019a) Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200. Comput Mater Sci 168:58–64

    Google Scholar 

  121. Xu G, Meng Z, Liu Y, Guo X, ** for CO2 capture and separation from CO2/CH4 and CO2/H2 mixtures. Micropor Mesopor Mater 284:385–392

    Google Scholar 

  122. Xue DX, Wang Q, Bai J (2019) Amide-functionalized metal–organic frameworks: syntheses, structures and improved gas storage and separation properties. Coord Chem Rev 378:2–16

    Article  CAS  Google Scholar 

  123. Yaashikaa PR, Senthil Kumar P, Varjani SJ, Saravanan A (2019) A review on photochemical, biochemical and electrochemical transformation of CO2 into value-added products. J CO2 Util 33:131–147

    Google Scholar 

  124. Yan Y, Zhang L, Li S, Liang H, Qiao Z (2021) Adsorption behavior of metal-organic frameworks: from single simulation, high-throughput computational screening to machine learning. Comput Mater Sci 193:110383

    Google Scholar 

  125. Yan ZH, Du MH, Liu J, ** S, Wang C, Zhuang GL, Kong XJ, Long LS, Zheng LS (2018) Photo-generated dinuclear {Eu(II)}2 active sites for selective CO2 reduction in a photosensitizing metal-organic framework. Nat Commun 9(1):3353

    Article  PubMed  PubMed Central  Google Scholar 

  126. Yang G, Santana JA, Rivera-Ramos ME, García-Ricard O, Saavedra-Arias JJ, Ishikawa Y, Hernández-Maldonado AJ, Raptis RG (2014) A combined experimental and theoretical study of gas sorption on nanoporous silver triazolato metal-organic frameworks. Micropor Mesopor Mater 183:62–68

    Article  CAS  Google Scholar 

  127. Yang H, Wu Y, Li G, Lin Q, Hu Q, Zhang Q, Liu J, He C (2019) Scalable production of efficient single-atom copper decorated carbon membranes for CO2 electroreduction to methanol. J Am Chem Soc 141(32):12717–12723

    Article  CAS  PubMed  Google Scholar 

  128. Yang Q, Xu Q, Liu B, Chongli Z, Berend S (2009) Molecular simulation of CO2/H2 mixture separation in metal-organic frameworks: effect of catenation and electrostatic interactions. Chin J Chem Eng 17(5):781–790

    Article  CAS  Google Scholar 

  129. Ye J, Johnson JK (2015) Design of Lewis pair-functionalized metal organic frameworks for CO2 hydrogenation. ACS Catal 5(5):2921–2928

    Article  CAS  Google Scholar 

  130. Ye J, Johnson JK (2016) Catalytic hydrogenation of CO2 to methanol in a Lewis pair functionalized MOF. Catal Sci Technol 6(24):8392–8405

    Article  CAS  Google Scholar 

  131. Ye L, Liu J, Gao Y, Gong C, Addicoat M, Heine T, Wöll C, Sun L (2016) Highly oriented MOF thin film-based electrocatalytic device for the reduction of CO2 to CO exhibiting high faradaic efficiency. J Mater Chem A 4(40):15320–15326

    Article  CAS  Google Scholar 

  132. Ye Y, Cai F, Li H, Wu H, Wang G, Li Y, Miao S, **e S, Si R, Wang J, Bao X (2017) Surface functionalization of ZIF-8 with ammonium ferric citrate toward high exposure of Fe-N active sites for efficient oxygen and carbon dioxide electroreduction. Nano Energy 38:281–289

    Article  CAS  Google Scholar 

  133. Yu D, Yazaydin AO, Lane JR, Dietzel PDC, Snurr RQ (2013) A combined experimental and quantum chemical study of CO2 adsorption in the metal-organic framework CPO-27 with different metals. Chem Sci 4(9):3544–3556

    Article  CAS  Google Scholar 

  134. Yuan CZ, Liang K, **a XM, Yang ZK, Jiang YF, Zhao T, Lin C, Cheang TY, Zhong SL, Xu AW (2019) Powerful CO2 electroreduction performance with N-carbon doped with single Ni atoms. Catal Sci Technol 9(14):3669–3674

    Article  CAS  Google Scholar 

  135. Yulia F, Chairina I, Zulys A, Nasruddin (2021) Multi-objective genetic algorithm optimization with an artificial neural network for CO2/CH4 adsorption prediction in metal–organic framework. Thermal Sci Eng Process 25:100967

    Google Scholar 

  136. Zhang G, Wei G, Liu Z, Oliver SRJ, Fei H (2016) A robust sulfonate-based metal-organic framework with permanent porosity for efficient CO2 capture and conversion. Chem Mater 28(17):6276–6281

    Article  CAS  Google Scholar 

  137. Zhang J, Fu J, Chen S, Lv J, Dai K (2018) 1D carbon nanofibers@TiO2 core-shell nanocomposites with enhanced photocatalytic activity toward CO2 reduction. J Alloys Compd 746:168–176

    Article  CAS  Google Scholar 

  138. Zhao K, Liu Y, Quan X, Chen S, Yu H (2017) CO2 electroreduction at low overpotential on oxide-derived Cu/carbons fabricated from metal organic framework. ACS Appl Mater Interfaces 9(6):5302–5311

    Article  CAS  PubMed  Google Scholar 

  139. Zhen W, Gao F, Tian B, Ding P, Deng Y, Li Z, Gao H, Lu G (2017) Enhancing activity for carbon dioxide methanation by encapsulating (1 1 1) facet Ni particle in metal–organic frameworks at low temperature. J Catal 348:200–211

    Article  CAS  Google Scholar 

  140. Zheng B, Yang Z, Bai J, Li Y, Li S (2012) High and selective CO2 capture by two mesoporous acylamide-functionalized rht-type metal-organic frameworks. Chem Comm 48(56):7025–7027

    Article  CAS  PubMed  Google Scholar 

  141. Zhou DD, He CT, Liao PQ, Xue W, Zhang WX, Zhou HL, Zhang JP, Chen XM (2013) A flexible porous Cu(II) bis-imidazolate framework with ultrahigh concentration of active sites for efficient and recyclable CO2 capture. Chem Comm 49(100):11728–11730

    Article  CAS  PubMed  Google Scholar 

  142. Zhou DD, Zhang XW, Mo ZW, Xu YZ, Tian XY, Li Y, Chen XM, Zhang JP (2019) Adsorptive separation of carbon dioxide: from conventional porous materials to metal–organic frameworks. EnergyChem 1(3):100016

    Google Scholar 

  143. Zhuang W, Yuan D, Liu D, Zhong C, Li JR, Zhou HC (2012) Robust metal-organic framework with an octatopic ligand for gas adsorption and separation: combined characterization by experiments and molecular simulation. Chem Mater 24(1):18–25

    Article  CAS  Google Scholar 

  144. Zou R, Li PZ, Zeng YF, Liu J, Zhao R, Duan H, Luo Z, Wang JG, Zou R, Zhao Y (2016) Bimetallic metal-organic frameworks: probing the Lewis acid site for CO2 conversion. Small 12(17):2334–2343

    Article  CAS  PubMed  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, Kalindi College, University of Delhi, New Delhi, Delhi, India

    Upasana Issar

  2. Department of Chemistry, Shivaji College, University of Delhi, New Delhi, Delhi, India

    Richa Arora

Authors
  1. Upasana Issar
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Richa Arora
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Department of Chemistry, Sri Venkateswara College, University of Delhi, New Delhi, India

    Shikha Gulati

Rights and permissions

Reprints and permissions

Copyright information

© 2022 The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.

About this chapter

Check for updates. Verify currency and authenticity via CrossMark

Cite this chapter

Issar, U., Arora, R. (2022). Theoretical Study on Catalytic Capture and Fixation of Carbon Dioxide by Metal–Organic Frameworks (MOFs). In: Gulati, S. (eds) Metal-Organic Frameworks (MOFs) as Catalysts. Springer, Singapore. https://doi.org/10.1007/978-981-16-7959-9_9

Download citation

Publish with us

Policies and ethics

Search

Navigation