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Issue 10, 2018
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A Au monolayer on WC(0001) with unexpected high activity towards CO oxidation

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Abstract

Catalysts with weak adsorption yet high reactivity towards CO are urgently required to solve the serious problem of CO poisoning that occurs in many important reactions, e.g., in fuel cells. Using the combination of density functional calculations and ab initio molecular dynamic simulations, we found a promising electrocatalyst for this purpose: a Au monolayer on WC(0001) (AuML/WC), which has both high oxygen reduction activity and high tolerance to CO poisoning. The advantages of using AuML/WC as an electrocatalyst in fuel cells are demonstrated through analyses of energetics of different reaction steps as well as interaction properties of reactants and products. We anticipate that the present results are useful to advance the development of efficient catalysts with high tolerance to CO poisoning.

Graphical abstract: A Au monolayer on WC(0001) with unexpected high activity towards CO oxidation

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Publication details

The article was received on 21 Dec 2017, accepted on 26 Jan 2018 and first published on 29 Jan 2018


Article type: Paper
DOI: 10.1039/C7NR09498A
Citation: Nanoscale, 2018,10, 4753-4760
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    A Au monolayer on WC(0001) with unexpected high activity towards CO oxidation

    X. Zhang, Z. Yang and R. Wu, Nanoscale, 2018, 10, 4753
    DOI: 10.1039/C7NR09498A

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