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题名: DFT Simulations of Water Adsorption and Activation on Low-Index-Ga2O3 Surfaces
作者: Zhou, Xin1;  Hensen, Emiel J. M.2;  van Santen, Rutger A.2, 3;  Li, Can1
关键词: density functional calculations ;  gallium ;  photocatalysis ;  surfaces ;  water adsorption
刊名: CHEMISTRY-A EUROPEAN JOURNAL
发表日期: 2014-06-02
DOI: 10.1002/chem.201400006
卷: 20, 期:23, 页:6915-6926
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Density functional theory (DFT) calculations are used to explore water adsorption and activation on different -Ga2O3 surfaces, namely (001), (100), (110), and (012). The geometries and binding energies of molecular and dissociative adsorption are studied as a function of coverage. The simulations reveal that dissociative water adsorption on all the studied low-index surfaces are thermodynamically favorable. Analysis of surface energies suggests that the most preferentially exposed surface is (012). The contribution of surface relaxation to the respective surface energies is significant. Calculations of electron local density of states indicate that the electron-energy band gaps for the four investigated surfaces appears to be less related to the difference in coordinative unsaturation of the surface atoms, but rather to changes in the ionicity of the surface chemical bonds. The electrochemical computation is used to investigate the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) on -Ga2O3 surfaces. Our results indicate that the (100) and (110) surfaces, which have low stability, are the most favorable ones for HER and OER, respectively.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  GENERALIZED GRADIENT APPROXIMATION ;  TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  LOW-INDEX SURFACES ;  HYDROGEN EVOLUTION ;  D(10) CONFIGURATION ;  OXIDE SURFACES ;  OPTICAL-PROPERTIES ;  OXYGEN EVOLUTION
语种: 英语
WOS记录号: WOS:000337574800014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145739
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Catalysis, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
2.Eindhoven Univ Technol, Schuit Inst Catalysis, Lab Inorgan Mat Chem, NL-5612 AZ Eindhoven, Netherlands
3.Eindhoven Univ Technol, Inst Complex Mol Syst, NL-5612 AZ Eindhoven, Netherlands

Recommended Citation:
Zhou, Xin,Hensen, Emiel J. M.,van Santen, Rutger A.,et al. DFT Simulations of Water Adsorption and Activation on Low-Index-Ga2O3 Surfaces[J]. CHEMISTRY-A EUROPEAN JOURNAL,2014,20(23):6915-6926.
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