CO oxidation on MXene(Mo_(2)CS_(2)) supported single-atom catalyst: A termolecular Eley-Rideal mechanism

作     者：Shamraiz Hussain Talib Zhansheng Lu Beenish Bashir Sajjad Hussain Khalil Ahmad Salahuddin Khan Sajjad Haider Zongxian Yang Kersti Hermansson Jun Li Shamraiz Hussain Talib;Zhansheng Lu;Beenish Bashir;Sajjad Hussain;Khalil Ahmad;Salahuddin Khan;Sajjad Haider;Zongxian Yang;Kersti Hermansson;Jun Li

作者机构：School of PhysicsHenan Normal UniversityXinxiang 453007China Department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of EducationTsinghua UniversityBeijing 100084China Department of Materials Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055China School of ChemistryMinhaj UniversityLahore 54000Pakistan Department of ChemistryMirpur University of Science and Technology(MUST)MirpurAJK 10250Pakistan College of EngineeringKing Saud UniversityPO Box 800Riyadh 11421Saudi Arabia Chemical Engineering DepartmentCollege of EngineeringKing Saud UniversityPO Box 800Riyadh 11421Saudi Arabia Department of Chemistry-ÅngströmUppsala UniversityBox 538Uppsala 75121Sweden Department of ChemistrySouthern University of Science and TechnologyShenzhen 518055China 

出 版 物：《中国化学快报：英文版》 (Chinese Chemical Letters)

年 卷 期：2023年第34卷第2期

页      面：519-528页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China (Nos. 11874141 and 22033005) the Henan Overseas Expertise Introduction Center for Discipline Innovation (No. CXJD2019005) the Guangdong Provincial Key Laboratory of Catalysis (No. 2020B121201002) funding support from the Researchers Supporting Project number (No. RSP-2021/399), King Saud University, Riyadh, Saudi Arabia 

主　　题：CO oxidation Quantum chemical study 2D MXene monolayer M1@Mo_(2)CS_(2) Termolecular Eley–Rideal Single-atom catalysis 

摘      要：Finding transition metal catalysts for effective catalytic conversion of CO to CO_(2)has attracted much *** as a new 2D layered material of early transition metal carbides,nitrides,and carbo-nitrides is a robust support for achoring metal *** this study,the electronic structure,geometries,thermodynamic stability,and catalytic activity of MXene (Mo_(2)CS_(2)) supported single noble metal atoms (NM=Ru,Rh,Pd,Ir,Pt and Au) have been systematically examined using first-principles calculations and ab initio molecular dynamic (AIMD) ***,AIMD simulations and phonon spectra demonstrate the dynamic and thermal stabilities of Mo_(2)CS_(2)*** likely reaction pathways,LangmuirHinshelwood (LH),Eley-Rideal (ER),and Termolecular Eley–Rideal (TER) for CO oxidation on the Ru1-and Ir_(1)@Mo_(2)CS_(2)SACs,have been studied in *** is found that CO oxidation mainly proceeds via the TER mechanism under mild reaction *** corresponding rate-determining steps are the dissociation of the intermediate (OCO-Ru_(1)-OCO) and formation of OCO-Ir_(1)-OCO *** downshift d-band center of Ru1-and Ir_(1)@Mo_(2)CS_(2)help to enhance activity and improve catalytst ***,a microkinetic study predicts a maximum CO oxidation rate of 4.01×10^(2)s^(-1)and 4.15×10^(3)s^(-1)(298.15K) following the TER pathway for the Ru_(1)-and Ir_(1)@Mo_(2)CS_(2)catalysts,*** work provides guideline for fabricating and designing highly efficient SACs with superb catalyts using MXene materials.