Affiliation:
1. School of Physics Henan Key Laboratory of Photovoltaic Materials Henan Normal University Xinxiang 453007 China
2. School of Environment Henan Normal University Xinxiang 453007 China
3. Department of Chemistry–Ångström Uppsala University Box 538 75121 Uppsala Sweden
Abstract
AbstractFirst‐principles computations are performed to investigate the catalytic oxidation of CO on a Ti‐decorated Cr2TiC2O2 MXene monolayer, through comprehensive analysis of charge transfer, electronic density of states, and charge density difference of the interacting systems. By comparing the reaction energy barriers, it is found that, rather than the traditional Langmuir–Hinshelwood, Eley–Rideal, and Mars‐van Krevelen (MvK) mechanisms, the CO oxidation favours a new variant of the MvK mechanism, in which the anchored Ti atom activates the surface oxygen to spill over from the substrate and take part in the CO oxidation. This work highlights the importance of activating the surface oxygen atoms of MXene by foreign metal atoms to improve the catalytic activity, and suggests that further studies into the new MvK mechanism for CO oxidation may prove worthwhile.
Funder
National Natural Science Foundation of China
China Postdoctoral Science Foundation
Postdoctoral Research Foundation of China
Subject
Mechanical Engineering,Mechanics of Materials
Cited by
2 articles.
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