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

Nanoscale
Xilin ZhangRuqian Wu

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.

References

Mar 18, 1996·Physical Review Letters·B HammerJ K Norskov
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jan 8, 2004·Journal of the American Chemical Society·Xue-Qing GongP Hu
Aug 28, 2004·Science·M S Chen, D W Goodman
Mar 9, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Tracy C BromfieldJ W Niemantsverdriet
Jul 21, 2006·The Journal of Physical Chemistry. B·Hideo Orita, Yasuji Inada
Aug 10, 1973·Science·R B Levy, M Boudart
Jul 16, 2008·Journal of Computational Chemistry·Jürgen Hafner
Sep 21, 2012·Journal of the American Chemical Society·Huifeng QianRongchao Jin
Jan 25, 2013·Journal of the American Chemical Society·Chunyan LiuXiao Cheng Zeng
Mar 29, 2013·Accounts of Chemical Research·Gao Li, Rongchao Jin
Nov 29, 2013·Journal of the American Chemical Society·Lei LiXiao Cheng Zeng
Nov 22, 2014·ACS Applied Materials & Interfaces·Fan WangHongjie Zhang
May 7, 2015·Scientific Reports·Huilong DongYouyong Li
Sep 10, 2015·Physical Chemistry Chemical Physics : PCCP·Tian ShengWen-Feng Lin
Aug 3, 2016·Journal of the American Chemical Society·Yang-Gang WangRoger Rousseau
Dec 28, 2016·ACS Applied Materials & Interfaces·Ahmad M HarzandiKwang S Kim

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Citations

Apr 17, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yan WangZongxian Yang
Jul 30, 2019·Physical Chemistry Chemical Physics : PCCP·Carlos Jimenez-OrozcoJose A Rodriguez
Sep 25, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Xilin ZhangWeichao Wang

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Methods Mentioned

BETA
saturation adsorption

Software Mentioned

Material
Dmol
Studio
Vienna ab initio simulation package ( VASP )

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