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

作者：Zhang, Xilin; Yang, Zongxian^*; Wu, Ruqian^*

来源：Nanoscale, 2018, 10(10): 4753-4760.

DOI：10.1039/c7nr09498a

• DENSITY-FUNCTIONAL THEORY
• TUNGSTEN CARBIDE
• CARBON-MONOXIDE
• REACTION PATHWAYS
• HYDROGEN STORAGE
• METAL-OXIDES
• FUEL-CELLS
• GOLD
• ADSORPTION
• EXCHANGE

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) (Au-ML/WC), which has both high oxygen reduction activity and high tolerance to CO poisoning. The advantages of using Au-ML/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.

• 出版日期2018-3-14
• 单位河南师范大学