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Trends in non-metal doping of the SrTiO3 surface: a hybrid density functional study
Guo, Yating1; Qiu, Xiaowei1; Dong, Hao1; Zhou, Xin2
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp03005f
Volume17Issue:33Pages:21611-21621
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordVISIBLE-LIGHT IRRADIATION ; TOTAL-ENERGY CALCULATIONS ; FLUORINE-DOPED SRTIO3 ; AUGMENTED-WAVE METHOD ; PHOTOCATALYTIC ACTIVITY ; AB-INITIO ; PHOTOOXIDATION PROPERTIES ; ELECTRONIC-PROPERTIES ; OPTICAL-PROPERTIES ; CODOPED SRTIO3
AbstractDoping of the SrTiO3 surface with non-metal atoms (X = C, N, F, Si, P, S, Cl, Se, Br and I) has been considered in a systematic study by performing periodic density functional theory calculations using the hybrid HSE06 functional, with the objective of improving its photocatalytic activity for water splitting under visible light. Our results found that the doping in the top layer of the SrTiO3(001) surface is energetically favored. An X (X = C, N and F) atom with a relatively small atomic radius tends to substitute the O atom in the TiO2-terminated surface, while the preferential occupation of the X (X = P, S, Cl, Se and Br) atom with larger atomic radius takes place at the O position in the SrO-terminated surface. X-doped surfaces (X = C, Si and P) show the presence of discrete midgap states, which are detrimental to photocatalysis. Due to the appearance of surface O 2p states, the band gap of the pure TiO2-terminated surface is calculated to be 2.56 eV, which is much narrower than that of bulk SrTiO3 (3.4 eV). Our results indicate that the band alignments of N-doped, Br-doped and I-doped SrTiO3(001) surfaces are well positioned for the feasibility of photo-oxidation and photo-reduction of water, which are promising for water splitting in the visible light region.
Language英语
WOS IDWOS:000359596600068
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146447
Collection中国科学院大连化学物理研究所
Affiliation1.Liaoning Normal Univ, Sch Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Guo, Yating,Qiu, Xiaowei,Dong, Hao,et al. Trends in non-metal doping of the SrTiO3 surface: a hybrid density functional study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(33):21611-21621.
APA Guo, Yating,Qiu, Xiaowei,Dong, Hao,&Zhou, Xin.(2015).Trends in non-metal doping of the SrTiO3 surface: a hybrid density functional study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(33),21611-21621.
MLA Guo, Yating,et al."Trends in non-metal doping of the SrTiO3 surface: a hybrid density functional study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.33(2015):21611-21621.
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