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Solvent Water Controls Photocatalytic Methanol Reforming.
Xu, Bei-Bei; Zhou, Min; Zhang, Ran; Ye, Man; Yang, Ling-Yun; Huang, Rong; Wang, Hai Feng; Wang, Xue Lu; Yao, Ye-Feng.
Afiliação
  • Xu BB; Physics Department & Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Electronic Science, East China Normal University, North Zhongshan Road 3663, Shanghai 200062, P.R. China.
  • Zhou M; Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, China.
  • Zhang R; Physics Department & Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Electronic Science, East China Normal University, North Zhongshan Road 3663, Shanghai 200062, P.R. China.
  • Ye M; Physics Department & Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Electronic Science, East China Normal University, North Zhongshan Road 3663, Shanghai 200062, P.R. China.
  • Yang LY; iHuman Institute, ShanghaiTech University, Shanghai 201210, China.
  • Huang R; Department of Electronic Engineering, School of Physics and Electronic Science, East China Normal University, North Zhongshan Road 3663, Shanghai 200062, P.R. China.
  • Wang HF; Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, China.
  • Wang XL; Physics Department & Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Electronic Science, East China Normal University, North Zhongshan Road 3663, Shanghai 200062, P.R. China.
  • Yao YF; Physics Department & Shanghai Key Laboratory of Magnetic Resonance, School of Physics and Electronic Science, East China Normal University, North Zhongshan Road 3663, Shanghai 200062, P.R. China.
J Phys Chem Lett ; 11(9): 3738-3744, 2020 May 07.
Article em En | MEDLINE | ID: mdl-32315184
Understanding the role of different solvent molecules for practical solid-liquid heterogeneous photocatalytic reactions is critical for determining the pathway of the reaction. In this study, the operando nuclear magnetic resonance (NMR) method, combined with density functional theory (DFT) calculations, was employed to evaluate the control effect of solvent water in the photocatalytic reforming mechanism of methanol with a Pt-TiO2 catalyst. Results indicate that the presence of water effectively promotes the formation of the HCHO intermediate but inhibits the H2 evolution originating from the switch of the hydrogen source of the H2 formation from CH3OH to H2O. More interestingly, as detected directly in the ab initio molecular dynamics simulation, a small amount of H2O can dissociate, and the evolved -OH species at Ti5c site can greatly reduce the C-H activation barrier of -CH3O, contributing to the formation of oxidation products (e.g., HOCH2OH and CH3OCH2OH) on the Pt-TiO2 surface.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem Lett Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem Lett Ano de publicação: 2020 Tipo de documento: Article