DICP OpenIR
Theoretical insight into the roles of cocatalysts in the Ni-NiO/beta-Ga2O3 photocatalyst for overall water splitting
Liu, Taifeng1,2; Tranca, Ionut3; Yang, Jingxiu1,2; Zhou, Xin1; Li, Can1
Source PublicationJOURNAL OF MATERIALS CHEMISTRY A
2015
DOI10.1039/c5ta02193f
Volume3Issue:19Pages:10309-10319
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS KeywordBETA-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
AbstractThe 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.
Language英语
WOS IDWOS:000354204500024
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146262
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Liu, Taifeng,Tranca, Ionut,Yang, Jingxiu,Zhou, Xin,&Li, Can.(2015).Theoretical insight into the roles of cocatalysts in the Ni-NiO/beta-Ga2O3 photocatalyst for overall water splitting.JOURNAL OF MATERIALS CHEMISTRY A,3(19),10309-10319.
MLA Liu, Taifeng,et al."Theoretical insight into the roles of cocatalysts in the Ni-NiO/beta-Ga2O3 photocatalyst for overall water splitting".JOURNAL OF MATERIALS CHEMISTRY A 3.19(2015):10309-10319.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, Taifeng]'s Articles
[Tranca, Ionut]'s Articles
[Yang, Jingxiu]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, Taifeng]'s Articles
[Tranca, Ionut]'s Articles
[Yang, Jingxiu]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, Taifeng]'s Articles
[Tranca, Ionut]'s Articles
[Yang, Jingxiu]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.