DFT study the water-gas shift reaction over Cu/α-MoC surface

被引：17

作者：

Zou, Xue-Yan ^{[1
]}

Mi, Le ^{[1
]}

Zuo, Zhi-Jun ^{[1
]}

Gao, Zhi-Hua ^{[1
]}

Huang, Wei ^{[1
]}

机构：

[1] Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ & Shanxi Prov, Taiyuan 030024, Shanxi, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2020年 / 26卷 / 09期

基金：

中国国家自然科学基金;

关键词：

WGS; Cu; alpha-MoC; DFT; Strong metal-support interaction; STRUCTURE SENSITIVITY; CARBIDE SURFACES; CO OXIDATION; CATALYSTS; CU; HYDROGENATION; ACTIVATION; INTERFACE; MECHANISM; METHANOL;

D O I：

10.1007/s00894-020-04502-5

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Cu-based catalysts have been widely used for water-gas shift reaction (WGS, CO + H2O -> CO2 + H-2), and alpha-MoC support also shows the good performance for the reaction. Therefore, WGS reaction is systematically studied over Cu/alpha-MoC by using density functional theory (DFT). DFT result shows the strong metal-support interaction between Cu and alpha-MoC(111) support. As a result, an extensive tensile strain is introduced in the Cu lattice due to alpha-MoC support, and Cu 3d band center shifts to Fermi level. However, the strong metal-support interaction does not lead to significant polarization of the Cu/alpha-MoC surface due to the less charge transfer from Mo to Cu. For the WGS reaction, small Cu particles on alpha-MoC(111) are likely to facilitate the reaction. At the interface of Cu-alpha-MoC(111), oxygen stabilizes the dissociated *H, which is benefit of H2O scission. Then, the activity increases compared with Cu(111) surface. In general, small Cu particles on alpha-MoC support also have good activity for WGS reaction compared with Au deposition on alpha-MoC.

引用

页数：7

共 43 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].