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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 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)

  3. 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)

  4. 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)

  5. 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)