CO oxidation catalyzed by silicon carbide(SiC)monolayer:A theoretical study
Developing metal-free catalysts for CO oxidation has been a key scientific issue in solving the growing environmental problems caused by CO emission.In this work,the potential of the silicon carbide(SiC)monolayer as a metal-free catalyst for CO oxidation was systematically explored by means of density functional theory(DFT)computations.Our results revealed that CO oxidation reaction can easily proceed on SiC nanosheet,and a three-step mechanism was proposed:(1)the coadsorption of CO and O2 molecules,followed by(2)the formation of the first CO2 molecule,and(3)the recovery of catalyst by a second CO molecule.The last step is the rate-determining one of the whole catalytic reaction with the highest barrier of 0.65 eV.Remarkably,larger curvature is found to have a negative effect on the catalytic performance of SiC nanosheet for CO oxidation.Therefore,our results suggested that flat SiC monolayer is a promising metal-free catalyst for CO oxidation.
CO oxidation SiC nanosheet Density functional theory Metal?free catalysts
Nan Wang Yu Tian Jingxiang Zhao Peng Jin
Chemistry and Chemical Engineering College,Harbin Normal University,Harbin,150025,PR China Key Laboratory of Micro-and Nano-scale Boron Nitride Materials of Hebei Province,School of Materials
国内会议
大连
英文
224-228
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）