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  1. No Access

    Article

    Mechanisms of the Water–Gas Shift Reaction Catalyzed by Carbonyl Complexes Mo(CO)6 and Mo2(CO)10: A Density Functional Theory Study

    Four different mechanistic pathways for Mo(CO)6 and a reaction mechanism for the binuclear species Mo2(CO)10 catalyzed water–gas shift reaction (WGSR) have been analyzed using density functional method. It turned...

    Wenli Li, Ling Guo, Zhaoru Cao, Naying Liu, **aoli Zheng… in Journal of Cluster Science (2017)

  2. No Access

    Article

    Theoretical investigation of water gas shift reaction catalyzed by [Ru(CO)3Cl3]– in solution

    Mononuclear Ru halogen carbonyl complex was the exclusive to catalyze the water-gas reaction (WGR) according to Ken-ichi Tominaga et al. Density functional theory (DFT) is employed to study the water-gas shift...

    Wenli Li, Ling Guo, **aoli Zheng, Zhaoru Cao… in Protection of Metals and Physical Chemistr… (2017)

  3. No Access

    Article

    Theoretical investigation of water-gas shift reaction catalyzed by water-soluble Rh(III)–EDTA complex

    We systematically investigate the mechanisms of water-gas shift reaction (WGSR) on [Rh(EDTA)CO]− complex on the basis of density functional theory calculations. Two different reaction pathways have been consider...

    Zhaoru Cao, Ling Guo, Naying Liu, Wenli Li, **aoli Zheng… in Theoretical Chemistry Accounts (2017)

  4. No Access

    Article

    The catalytic performance of Cu n Au (n = 3–12) clusters for preferential oxidation of CO in hydrogen-rich stream

    The CO preferential oxidation (CO-PROX) reaction is the simplest and most cost-effective method to purify reformed H2. We investigated the catalytic performance of Cu n Au (n = 3...

    **aoli Zheng, Ling Guo, Wenli Li, Zhaoru Cao, Naying Liu… in Theoretical Chemistry Accounts (2017)

  5. No Access

    Article

    Theoretical Study of the Water-Gas Shift Reaction Catalyzed by Tungsten Carbonyls

    A density functional theory calculation has been carried out to investigate the mechanism of W(CO)6 and W2(CO)10 catalyzed water-gas-shift reaction (WGSR). The calculations indicate that the bimetallic catalyst (...

    **aoyu An, Ling Guo, Aixia Li, Zhaoru Cao, Naying Liu in Catalysis Surveys from Asia (2016)

  6. No Access

    Article

    Density Functional Study of Catalytic Activity of Cu12TM for Water Gas Shift Reaction

    Based on density functional theory calculations, we have systematically studied the WGS reaction on various nanosized Cu12TM of Co, Ni, Cu (from the 3d row), Rh, Pd, Ag (from the 4d row), Ir, Pt, Au (from the 5d ...

    Zhaoru Cao, Ling Guo, Naying Liu, **aoyu An, Aixia Li in Catalysis Surveys from Asia (2016)

  7. No Access

    Article

    Density functional theory study of water-gas shift reaction on TM@Cu12 core-shell nanoclusters

    The mechanism of water-gas shift reaction on the transition metal of Co, Ni, Cu (from the 3d row), Rh, Pd, Ag (from the 4d row), Ir, Pt, and Au (from the 5d row) @Cu12 bimetallic clusters have been studied using ...

    Naying Liu, Ling Guo, Zhaoru Cao, Aixia Li… in Protection of Metals and Physical Chemistr… (2016)

  8. No Access

    Article

    A Theoretical Study of the Water–Gas-Shift Reaction on Cu6TM (TM = Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au) Clusters

    We perform density-functional theory calculations to investigate the water–gas-shift (WGS) reaction on Cu6TM (TM = Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au) clusters through redox, carboxyl, and formate mechanisms, whi...

    Zhaoru Cao, Ling Guo, Naying Liu in Journal of Cluster Science (2016)

  9. No Access

    Article

    The Dopant Aluminum Enhances CO Oxidation Catalyzed by Subnanometer Small Palladium Clusters: A DFT Study

    We have elucidated the mechanism of CO oxidation catalyzed by AlPd n (n = 1–3) clusters through first-principle density-functional theory (DFT) calculation. It is found that the...

    Zhaoru Cao, Ling Guo, Ningning Ren… in Protection of Metals and Physical Chemistr… (2016)

  10. No Access

    Article

    Mechanism of CO preferential oxidation catalyzed by Cu n Pt (n = 3–12): a DFT study

    The CO preferential oxidation reaction (PROX) is particularly well suited for hydrogen purification for proton exchange membrane fuel cell applications. In this work, the mechanism of CO-PROX catalyzed by Cu ...

    **aona Dong, Ling Guo, Caixia Wen, Ningning Ren… in Research on Chemical Intermediates (2015)

  11. No Access

    Article

    Theoretical study of water gas shift reaction on Cu n Ni (n = 1–12) clusters

    Density functional theory has been used to study the water-gas-shift reaction on Cu n Ni (n = 1–12) clusters. The reaction mechanism of carboxyl has been examined. Using the ener...

    **aoyu An, Ling Guo, Aixia Li, Naying Liu… in Protection of Metals and Physical Chemistr… (2015)