催化作用
一氧化碳
密度泛函理论
吸附
近程
化学
Atom(片上系统)
分子
光化学
化学工程
氧化还原
化学物理
催化氧化
氢
材料科学
物理化学
计算化学
无机化学
有机化学
计算机科学
工程类
嵌入式系统
作者
Yan Wang,Qiang Fu,Xiangjian Shen
标识
DOI:10.1021/acs.jpclett.3c00738
摘要
Single-atom alloys (SAAs) exhibit excellent catalytic performance and unique electronic structures, emerging as promising catalysts for potential industrial reactions. While most of them have been widely employed under reducing conditions, few are applied in oxidation reactions. Herein, using density functional theory calculations and microkinetic simulations, we demonstrate that a well-defined one water layer can improve CO oxidation on model SAAs, with reaction rates increased by orders of magnitude. It is found that the formation of hydrogen bonds and the transfer of charges effectively enhance the adsorption and activation of oxygen molecules at the H2O/SAA interfaces, which not only increases the surface coverage of O2 species but also reduces the energy barrier of CO oxidation. The proposed strategy in this work would extend the application range of SAA catalysts to oxidation reactions.
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