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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
发表期刊INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷号41期号:19页码:7919-7926
摘要Experimental 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.
文章类型Article
关键词First Principle Dft Castep Cerium Dioxide Density Of States Photocatalysis
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1016/j.ijhydene.2015.10.151
研究领域[WOS]Chemistry ; Electrochemistry ; Energy & Fuels
关键词[WOS]VISIBLE-LIGHT IRRADIATION ; CARBON-DIOXIDE ; CEO2 NANOPARTICLES ; OPTICAL-PROPERTIES ; CO OXIDATION ; DOPED TIO2 ; REDUCTION ; CATALYSTS ; TEMPERATURE ; FLUORINE
收录类别SCI ; ISTP
语种英语
WOS类目Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号WOS:000376695800021
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被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.giec.ac.cn/handle/344007/11664
专题中国科学院广州能源研究所
作者单位1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Guangdong, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China
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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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