title: CO oxidation catalyzed by silicon carbide (SiC) monolayer: A theoretical study.
abstract: 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 0.65eV. 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.
authors.affiliation: Chemistry and Chemical Engineering College, Harbin Normal University, Harbin, 150025,PR China.
authors.forename: Nan
authors.initials: N
authors.lastname: Wang
authors.affiliation: Chemistry and Chemical Engineering College, Harbin Normal University, Harbin, 150025,PR China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Tian
authors.affiliation: Chemistry and Chemical Engineering College, Harbin Normal University, Harbin, 150025,PR China. Electronic address: xjz_hmily@163.com.
authors.forename: Jingxiang
authors.initials: J
authors.lastname: Zhao
authors.affiliation: Key Laboratory of Micro- and Nano-scale Boron Nitride Materials of Hebei Province, School of Materials Science and Engineering, Hebei University of Technology, Tianjian, 300130, PR China. Electronic address: china.peng.jin@gmail.com.
authors.forename: Peng
authors.initials: P
authors.lastname: Jin
mesh_terms: D017554:Carbon Compounds, Inorganic / Q000737:chemistry*; D002248:Carbon Monoxide / Q000737:chemistry*; D002384:Catalysis; D008962:Models, Theoretical; D049329:Nanostructures / Q000737:chemistry; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D017655:Silicon Compounds / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D017554:Carbon Compounds, Inorganic; D017655:Silicon Compounds; D002248:Carbon Monoxide; D010100:Oxygen; C022088:silicon carbide
keywords: CO oxidation; Density functional theory; Metal−free catalysts; SiC nanosheet