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

中国化学快报：英文版 2023年第2期34卷 519-528页

作者： Shamraiz Hussain Talib Zhansheng Lu Beenish Bashir Sajjad Hussain Khalil Ahmad Salahuddin Khan Sajjad Haider Zongxian Yang Kersti Hermansson Jun Li School of Physics Henan Normal UniversityXinxiang 453007China department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education Tsinghua UniversityBeijing 100084China department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055China School of Chemistry Minhaj UniversityLahore 54000Pakistan department of Chemistry Mirpur University of Science and Technology(MUST)MirpurAJK 10250Pakistan College of Engineering King Saud UniversityPO Box 800Riyadh 11421Saudi Arabia Chemical Engineering department College of EngineeringKing Saud UniversityPO Box 800Riyadh 11421Saudi Arabia department of Chemistry-Ångström Uppsala UniversityBox 538Uppsala 75121Sweden department of Chemistry Southern University of Science and TechnologyShenzhen 518055China

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.

关键词： CO oxidation Quantum chemical study 2d mxene monolayer M1@Mo_(2)CS_(2) Termolecular Eley–Rideal Single-atom catalysis

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