Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study

Oxygen vacancy has been suggested to play a role in the electrochemical ability of NiMoO4. The band structure and density of state of NiMoO4 bulks with different concentrations of oxygen vacancy were investigated by the first-principles calculation. Original NiMoO4 shows semiconductive properties wi...

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Autores principales:	Yuanbing Wen, Pengcheng Wang, Xinying Ding, Xiaobo Feng, Chen Qing
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	density function theory oxygen vacancies formation energy electronic structure density of states (DOS) General Works A
Acceso en línea:	https://doaj.org/article/54f3567c9b4f46dbb672efdca4491cff
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spelling	oai:doaj.org-article:54f3567c9b4f46dbb672efdca4491cff2021-11-18T05:36:14ZRoles of Oxygen Vacancies in NiMoO4: A First-Principles Study2296-598X10.3389/fenrg.2021.793032https://doaj.org/article/54f3567c9b4f46dbb672efdca4491cff2021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fenrg.2021.793032/fullhttps://doaj.org/toc/2296-598XOxygen vacancy has been suggested to play a role in the electrochemical ability of NiMoO4. The band structure and density of state of NiMoO4 bulks with different concentrations of oxygen vacancy were investigated by the first-principles calculation. Original NiMoO4 shows semiconductive properties with a direct band gap of 0.136 eV. When one to three oxygen vacancies were introduced in the NiMoO4 supercell, the band structure of NiMoO4 transforms to metallic properties, and oxygen vacancies formation energy increases with the increased number of oxygen vacancies. The oxygen vacancies in NiMoO4 lead to the increased electron localization of Ni 3d and Mo 3d state nearby the Fermi level, resulting in higher concentration of carriers in NiMoO4 and thus increase in its electrical conductivity. The results demonstrate that introducing oxygen vacancies can improve the conductive property of NiMoO4.Yuanbing WenYuanbing WenPengcheng WangPengcheng WangXinying DingXinying DingXiaobo FengXiaobo FengChen QingChen QingFrontiers Media S.A.articledensity function theoryoxygen vacanciesformation energyelectronic structuredensity of states (DOS)General WorksAENFrontiers in Energy Research, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	density function theory oxygen vacancies formation energy electronic structure density of states (DOS) General Works A
spellingShingle	density function theory oxygen vacancies formation energy electronic structure density of states (DOS) General Works A Yuanbing Wen Yuanbing Wen Pengcheng Wang Pengcheng Wang Xinying Ding Xinying Ding Xiaobo Feng Xiaobo Feng Chen Qing Chen Qing Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study
description	Oxygen vacancy has been suggested to play a role in the electrochemical ability of NiMoO4. The band structure and density of state of NiMoO4 bulks with different concentrations of oxygen vacancy were investigated by the first-principles calculation. Original NiMoO4 shows semiconductive properties with a direct band gap of 0.136 eV. When one to three oxygen vacancies were introduced in the NiMoO4 supercell, the band structure of NiMoO4 transforms to metallic properties, and oxygen vacancies formation energy increases with the increased number of oxygen vacancies. The oxygen vacancies in NiMoO4 lead to the increased electron localization of Ni 3d and Mo 3d state nearby the Fermi level, resulting in higher concentration of carriers in NiMoO4 and thus increase in its electrical conductivity. The results demonstrate that introducing oxygen vacancies can improve the conductive property of NiMoO4.
format	article
author	Yuanbing Wen Yuanbing Wen Pengcheng Wang Pengcheng Wang Xinying Ding Xinying Ding Xiaobo Feng Xiaobo Feng Chen Qing Chen Qing
author_facet	Yuanbing Wen Yuanbing Wen Pengcheng Wang Pengcheng Wang Xinying Ding Xinying Ding Xiaobo Feng Xiaobo Feng Chen Qing Chen Qing
author_sort	Yuanbing Wen
title	Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study
title_short	Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study
title_full	Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study
title_fullStr	Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study
title_full_unstemmed	Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study
title_sort	roles of oxygen vacancies in nimoo4: a first-principles study
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/54f3567c9b4f46dbb672efdca4491cff
work_keys_str_mv	AT yuanbingwen rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT yuanbingwen rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT pengchengwang rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT pengchengwang rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT xinyingding rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT xinyingding rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT xiaobofeng rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT xiaobofeng rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT chenqing rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy AT chenqing rolesofoxygenvacanciesinnimoo4afirstprinciplesstudy
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Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study

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