Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study

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The DFT-GGA calculations have clearly reproduced the experimentally observed structure-sensitivity of forward and reverse water-gas shift reactions on Cu(111), Cu(100), and Cu(110) assuming the “redox mechanism”. The reason for the structure-sensitivity has also been explored by the transition-state structure analysis and the metal d-band center analysis. It is concluded that the difference in virtual adsorption energy of atomic oxygen or other strongly adsorbed species at the transition state is essential to account for the structure-sensitive reactions.