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

doi:10.1007/s40242-017-6489-z

Chemical Research in Chinese Universities ›› 2017, Vol. 33 ›› Issue (3): 406-414.doi: 10.1007/s40242-017-6489-z

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

LÜ Cunqin^1,2, LIU Jianhong¹, JIN Chun¹, GUO Yong¹, WANG Guichang³

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

Received:2016-12-09 Revised:2017-02-16 Online:2017-06-01 Published:2017-03-27
Contact: LIU Jianhong,E-mail:ljh173@126.com;WANG Guichang,E-mail:wangguichang@nankai.edu.cn E-mail:ljh173@126.com;wangguichang@nankai.edu.cn
Supported by:
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.

Abstract

Abstract:

The adsorption and decomposition mechanisms of methylamine catalyzed by Pt₄ cluster supported on rutile(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 Pt₄/TiO₂-R(110), the most possible decomposition path is CH₃NH₂→CH₂NH₂+H→CH₂NH+2H→CHNH+3H→HCN+4H→CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.

Key words: Pt₄ cluster, Methylamine decomposition, Titania, Density functional theory slab calculations with Hubbard correction

LÜ Cunqin, LIU Jianhong, JIN Chun, GUO Yong, WANG Guichang. A DFT+U Investigation on Methylamine Decomposition Catalyzed by Pt₄ Cluster Supported on Oxygen Defective Rutile (110) TiO₂[J]. Chemical Research in Chinese Universities, 2017, 33(3): 406-414.

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

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