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题名: Theoretical insight into the roles of cocatalysts in the Ni-NiO/beta-Ga2O3 photocatalyst for overall water splitting
作者: Liu, Taifeng1, 2;  Tranca, Ionut3;  Yang, Jingxiu1, 2;  Zhou, Xin1;  Li, Can1
刊名: JOURNAL OF MATERIALS CHEMISTRY A
发表日期: 2015
DOI: 10.1039/c5ta02193f
卷: 3, 期:19, 页:10309-10319
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Energy & Fuels ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Energy & Fuels ;  Materials Science
英文摘要: The formation and stability of Ni-n and (NiO)(n) (n = 1-4) clusters on the beta-Ga2O3 surface have been studied by means of first-principles density functional theory calculations. It is found that the optimum interaction of the Nin and (NiO)(n) clusters with the surface requires different surface sites. This optimizes the formation of interfacial bonds between the atoms from clusters and the coordinatively unsaturated atoms from the surface. The stability of the adsorbed Ni clusters increases with the number of Ni atoms. In a Ni-n/Ga2O3 system, as the Ga unoccupied states overlap with the unoccupied Ni state, the excited electrons transferred from Ga to Ni participate in the proton reduction reaction. Our calculations show that (NiO)(n) clusters strongly adsorb on the Ga2O3 surface due to the negative adsorption energies within -1.9 eV to -3.7 eV. For (NiO)(n)/Ga2O3, occupied states from the (NiO)(n) cluster may accept the holes from O atoms in the Ga2O3 surface to take part in the photocatalytic water oxidation reaction.
关键词[WOS]: BETA-GA2O3 SINGLE-CRYSTALS ;  VISIBLE-LIGHT IRRADIATION ;  DENSITY-FUNCTIONAL THEORY ;  TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  HYDROGEN-PRODUCTION ;  LDA+U METHOD ;  BASIS-SET ;  H-2 ;  O-2
语种: 英语
WOS记录号: WOS:000354204500024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146262
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, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
3.Eindhoven Univ Technol, Lab Inorgan Mat Chem, Schuit Inst Catalysis, NL-5612 AZ Eindhoven, Netherlands

Recommended Citation:
Liu, Taifeng,Tranca, Ionut,Yang, Jingxiu,et al. Theoretical insight into the roles of cocatalysts in the Ni-NiO/beta-Ga2O3 photocatalyst for overall water splitting[J]. JOURNAL OF MATERIALS CHEMISTRY A,2015,3(19):10309-10319.
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