A DFT＋U Investigation on Methylamine Decomposition Catalyzed by Pt4 Cluster Supported on Oxygen Defective Rutile（110） TiO2  

作　　者：LU Cunqin LIU Jianhong JIN Chun GUO Yong WANG Guichang 

机构地区：[1]College of Chemistry and Enviromental Engineering, Shanxi Datong University, Datong 037009, P. R. China [2]Key Laboratory of Advanced Energy Materials Chemistry, Ministry of Education, Nankai University, Tianjin 300071, P. R. China [3]Department of Chemistry and Center of Theoretical Chemistry Study, Nankai University, Tianjin 300071, P. R. China

出　　处：《Chemical Research in Chinese Universities》2017年第3期406-414,共9页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（Nos.21503122, 21346002）, the Shanxi Province Science Foundation for Youths, China（No.2014021016-2）, the Scientific and Technological Programs in Shanxi Province, China（No. 2015031017）, the Industrial and Technological Programs in Datong City, China（No.2015022） and the Foundation of Key Laboratory of Advanced Energy Materials Chemistry of the Ministry of Education of China.

摘　　要：The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on ruffle（110） titania[namely, Pt4/TiO2-R（110）] were investigated via density functional theory slab calculations with Hubbard corrections（DFT＋U）. The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the PtVTiO2-R（110）, the most possible decomposition path is CHaNH2→CH2NH2＋H→CH2NH＋2H→CHNH＋3H→HCN＋4H→CN＋5H, which is similar to that of methylamine dissociation catalyzed by Pt（100） surface.The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on ruffle（110） titania[namely, Pt4/TiO2-R（110）] were investigated via density functional theory slab calculations with Hubbard corrections（DFT＋U）. The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the PtVTiO2-R（110）, the most possible decomposition path is CHaNH2→CH2NH2＋H→CH2NH＋2H→CHNH＋3H→HCN＋4H→CN＋5H, which is similar to that of methylamine dissociation catalyzed by Pt（100） surface.

关 键 词：Pt4 cluster Methylamine decomposition TITANIA Density functional theory slab calculations with Hubbard correction 

分 类 号：O643.36[理学—物理化学] TK16[理学—化学]