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Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production
Huang, Ying1,2; Yan, Chang-Feng1,2; Guo, Chang-Qing1; Shi, Yan1
2016-05-25
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume41Issue:19Pages:7919-7926
AbstractExperimental and computational (DFT) approaches were carried out to investigate oxygen vacancies on cerium dioxide. Computational result indicates oxygen vacancies can shorten the band gap of CeO2 and enhance the absorption for visible light because Ce (III) created by generation of oxygen vacancies is easier for excitation than Ce (IV) under same irradiation. The order of calculated band gap for Ce16O31, (111) < (113) < (133), and the absorption data suggests that (111) plane may be the most ideal position for oxygen vacancies to enhance photocatalytic activity. The result has been tested and verified by experimental study, including UV-Vis spectra, XPS, XRD and PL. The enhanced hydrogen productions of CeO2 samples, from 34.8 gmol to 63.0 mu mol, are 2.0-3.5 times as high as that of commercial CeO2 (17.8 mu mol). (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
SubtypeArticle
KeywordFirst Principle Dft Castep Cerium Dioxide Density Of States Photocatalysis
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.ijhydene.2015.10.151
WOS Subject ExtendedChemistry ; Electrochemistry ; Energy & Fuels
WOS KeywordVISIBLE-LIGHT IRRADIATION ; CARBON-DIOXIDE ; CEO2 NANOPARTICLES ; OPTICAL-PROPERTIES ; CO OXIDATION ; DOPED TIO2 ; REDUCTION ; CATALYSTS ; TEMPERATURE ; FLUORINE
Indexed BySCI ; ISTP
Language英语
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000376695800021
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Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/11664
Collection中国科学院广州能源研究所
Affiliation1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Guangdong, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China
First Author AffilicationGuangZhou Institute of Energy Conversion,Chinese Academy of Sciences
Recommended Citation
GB/T 7714
Huang, Ying,Yan, Chang-Feng,Guo, Chang-Qing,et al. Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2016,41(19):7919-7926.
APA Huang, Ying,Yan, Chang-Feng,Guo, Chang-Qing,&Shi, Yan.(2016).Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,41(19),7919-7926.
MLA Huang, Ying,et al."Experimental and first-principles DFT study on oxygen vacancies on cerium dioxide and its effect on enhanced photocatalytic hydrogen production".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 41.19(2016):7919-7926.
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