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An integrated DFT calculation and adsorption study of desiccated coconut waste-based biochar in CO2 environment

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Abstract

This study presents a new series of amine-functionalized biochar derived from desiccated coconut waste (amine-biochar@DCW) as potential CO2 adsorbents. The CO2 adsorption experiment revealed that TETA-biochar@DCW had the highest adsorption capacity of 61.78 mg/g. Prior to the experimental studies, Density Functional Theory (DFT) was conducted at B3LYP/6-31G (d,p) to evaluate the energy band gap, global chemical reactivity descriptors (GCRD), and molecular electrostatic potentials (MEP) to compare the experimental findings. The results from the simulated data indicate that TETA-biochar@DCW has the lowest HOMO–LUMO gap at 2.7890 eV before adsorption, and it increases after CO2 adsorption occurs. The 3D plots from MEP also show that TETA-biochar@DCW is a reactive adsorbent for CO2 gases. Overall, the theoretical and experimental results of the amine-biochar@DCW suggest its potential as a promising and cost-effective adsorbent for CO2 capture.

Highlights

• Newly prepared amine-biochar@DCW was assessed as CO2 adsorbents.

• TETA-biochar@DCW presents the highest CO2 capture capacity.

• TETA substituents significantly reduce the HOMO-LUMO gap values.

• 3D MEP plots confirm the adsorption ability of TETA-biochar@DCW towards CO2 gases.

Graphical Abstract

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Abbreviations

CO2 :

Carbon Dioxide

amine-biochar@DCW:

Amine functionalized on biochar based desiccated coconut waste

EDA-biochar@DCW:

Ethylenediamine functionalized biochar@DCW

DETA-biochar@DCW:

Diethylenetriamine functionalized biochar@DCW

TETA-biochar@DCW:

Triethylenetetramine functionalized biochar@DCW

DFT:

Density Functional Theory

FMO:

Frontier Molecular Orbital

MEP:

Molecular electrostatic potential

CCS:

Carbon dioxide capture and storage

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Funding

This work was supported by FRGS RACER grant (RACER/1/2019/STG01/UNIMAP//1) funded by the Ministry of Higher Education Malaysia.

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Authors and Affiliations

  1. Faculty of Chemical Engineering & Technology, Universiti Malaysia Perlis, Kompleks Pusat Pengajian Jejawi, 02600, Arau, Perlis, Malaysia

    Rafizah Rahamathullah, Dina Sofiea Zakaria, Siti Khalijah Mahmad Rozi & Hairul Nazirah Abdul Halim

  2. Centre of Excellence for Biomass Utilization, Universiti Malaysia Perlis (UniMAP), Perlis, Malaysia

    Rafizah Rahamathullah, Dina Sofiea Zakaria, Siti Khalijah Mahmad Rozi & Hairul Nazirah Abdul Halim

  3. Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, Johor, Malaysia

    Fazira Ilyana Abdul Razak

  4. Department of Chemical Sciences, Faculty Science and Technology, Universiti Kebangsaan Malaysia, UKM, 43600, Bangi, Selangor, Malaysia

    Suhaila Sapari

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Contributions

Rafizah Rahamathullah: Interpretation of Computational result, writing—original draft; Dina Sofiea Zakaria: methodology, investigation, resources, data curation. Siti Khalijah Mahmad Rozi: conceptualization, methodology, formal analysis, investigation, resources, data curation, writing—original draft, writing—review and editing, visualization, supervision, and project administration. Hairul Nazirah Abdul Halim: validation, investigation, writing—review and editing, and visualization. Fazira Ilyana Abdul Razak: investigation and visualization of theoretical results. Suhaila Sapari: investigation and visualization of modelling study.

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Rahamathullah, R., Zakaria, D.S., Rozi, S.K.M. et al. An integrated DFT calculation and adsorption study of desiccated coconut waste-based biochar in CO2 environment. Biomass Conv. Bioref. (2024). https://doi.org/10.1007/s13399-024-05343-5

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