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
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.
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页数:10
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