A New Mars-van Krevelen Mechanism for CO Oxidation on a Ti-Decorated MXene

被引：3

作者：

Zhang, Xilin ^{[1
,2
]}

Peng, Qianqian ^{[1
]}

Chen, Lu ^{[1
]}

Lu, Zhansheng ^{[1
]}

Yang, Zongxian ^{[1
]}

Hermansson, Kersti ^{[3
]}

机构：

[1] Henan Normal Univ, Sch Phys, Henan Key Lab Photovolta Mat, Xinxiang 453007, Peoples R China

[2] Henan Normal Univ, Sch Environm, Xinxiang 453007, Peoples R China

[3] Uppsala Univ, Dept Chem Angstrom, Box 538, S-75121 Uppsala, Sweden

来源：

ADVANCED MATERIALS INTERFACES | 2023年 / 10卷 / 29期

基金：

中国国家自然科学基金; 中国博士后科学基金; 瑞典研究理事会;

关键词：

activating surface oxygen; CO oxidation; MXene; new Mars-van Krevelen mechanism; single atom catalyst (SAC); ELEY-RIDEAL; CATALYSTS; HYDROGEN; REACTIVITY; MONOLAYER; INTERFACE; SURFACE; METALS;

D O I：

10.1002/admi.202300070

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

First-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.

引用

页数：11

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