Non-noble metal single-atom catalyst of Co_(1)/MXene(Mo_(2)CS_(2))for CO oxidation

作     者：Shamraiz Hussain Talib Sambath Baskaran Xiaohu Yu Qi Yu Beenish Bashir Shabbir Muhammad Sajjad Hussain Xuenian Chen Jun Li Shamraiz Hussain Talib;Sambath Baskaran;于小虎;于琦;Beenish Bashir;Shabbir Mahammad;Sajjad Hussain;陈学年;李隽

作者机构：Department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of EducationTsinghua UniversityBeijing100084China Department of ChemistrySouthern University of Science and TechnologyShenzhen518055China Shaanxi Key Laboratory of CatalysisShaanxi University of TechnologyHanzhong723000China Research Center for Advanced Materials Sciences(RCAMS)King Khalid UniversityAbha61413P.O.Box 9004Saudi Arabia School of Chemistry and Chemical EngineeringHenan Key Laboratory of Boron Chemistry and Advanced Energy MaterialsHenan Normal UniversityXinxiang453007China 

基　　金：the National Natural Science Foundation of China(21590792,91426302,and 21433005) Guangdong Provincial Key Laboratory of Catalysis(2020B121201002) the National Science Basic Research Program of Shaanxi Province(2019JM-226) the financial and technical support from the Research Center for Advanced Materials Science(RCAMS)at King Khalid University through the Grant(RCAMS/KKU/014-20) 

出 版 物：《Science China Materials》 (中国科学（材料科学（英文版）)

年 卷 期：2021年第64卷第3期

页      码：651-663页

摘      要：MXene is a variety of new two-dimensional(2D)materials with early transition metal carbides,nitrides,and *** chemical studies have been carried out on the geometries,electronic structures,stability and catalytic properties of a non-noble metal single-atom catalyst(SAC)with single Co atom anchored on MXene materials of Mo_(2)CS_(2).The Co adatom anchored on top of the Mo atom of this MXene is found to be rather stable,and this SAC is appropriate for CO *** charge transfers from the surface to the adsorbed CO and O2 play a significant role in the activation of these molecules on Co_(1)/Mo_(2)CS_(2).With this catalyst,the Eley-Rideal(ER),Langmuir-Hinshelwood(LH),and Termolecular Eley-Rideal(TER)mechanisms are explored for CO *** find that,while all the three mechanisms are feasible at low temperature,Co_(1)/Mo_(2)CS_(2) possesses higher catalytic activity for CO oxidation through the TER mechanism that features an intriguing OC(OO)CO intermediate(IM)adsorbed on Co single *** calculated activation energy barriers of the rate-limiting step are 0.67 eV(TER),0.78 eV(LH)and 0.88 eV(ER),*** present study illustrates that it is promising to develop and design low-cost,non-noble metal SACs using MXene types of 2D materials.

主 题 词：heterogeneous catalysis 2D MXene monolayer CO oxidation DFT calculations Co1/Mo2CS2 single-atom catalyst 

学科分类：081705[081705] 08[工学] 0817[工学-轻工类] 

核心收录：

D　O　I：10.1007/s40843-020-1458-5

馆 藏 号：203990544...