Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation

被引：37

作者：

Cheng, Cheng ^{[1
]}

Zhang, Xilin ^{[1
]}

Yang, Zongxian ^{[1
,2
]}

Hermansson, Kersti ^{[3
]}

机构：

[1] Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China

[2] Henan Normal Univ, Natl Demonstrat Ctr Expt Phys Educ, Xinxiang 453007, Henan, Peoples R China

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

来源：

ADVANCED THEORY AND SIMULATIONS | 2019年 / 2卷 / 08期

基金：

中国国家自然科学基金; 瑞典研究理事会;

关键词：

density functional theory; low-temperature CO oxidation; Mo2CO2; MXene; screening; single-atom catalysts; 2-DIMENSIONAL MOLYBDENUM CARBIDE; TRANSITION-METAL CARBIDES; HEXAGONAL BORON-NITRIDE; REACTION PATHWAYS; MONOLAYER MXENE; PD; NANOSHEETS; STABILITY; SURFACES; TRENDS;

D O I：

10.1002/adts.201900006

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

On the basis of first-principles calculations, Fe, Co, Ni, Cu, Zn, Ru, Rh, Ag, Ir, Pt, and Au decorated Mo2CO2-delta monolayers are investigated as potential single-atom catalyst (SAC) candidates for low-temperature CO oxidation reaction. From a first screening based on intuitive criteria concerning metal sintering, CO poisoning, and O-2 adsorption strength, the Zn/Mo2CO2-delta system is selected for further scrutiny by means of reactivity calculations for different CO concentrations. A lower barrier is found for Eley-Rideal reaction mechanism than for the Langmuir-Hinshelwood mechanism. The low Eley-Rideal barrier (0.15 eV) is attributed to the fact that the Zn atom weakens the O-O bond considerably and the electrophilic attack of CO weakens it further. The main conclusion is that this system is a promising low-temperature SAC candidate with a lower energy barrier for CO oxidation than noble metal and other 2D SAC systems investigated.

引用

页数：10

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