Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets: a first principles study

Chen H.; Ding Y. H.; Tang X. Q.; Zhang W.; Yin J. R.; Zhang P.; Jiang Y.

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Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets: a first principles study

机译：氧障碍对锐钛矿TiO2（001）小平面锂储存的影响：第一个原理研究

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Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets was stimulated by density functional theory (DFT). The lattice parameters, adsorbed energy and energy barriers of TiO2 with oxygen vacancies were calculated. High adsorption energy of 5.91 eV for Li atoms indicates that oxygen vacancies have a positive effect on the Li storage of nanostructured anatase TiO2. The theoretical capacity was enhanced by an extra Li atom storaged at the oxygen vacancies.

机译：呼吸缺氧对锐钛矿TiO2（001）小平面的锂储存的影响被密度函数理论（DFT）刺激。计算了TiO2与氧空位的晶格参数，吸附能量和能量屏障。 Li Atoms 5.91eV的高吸附能表明氧空位对纳米结构锐钛矿TiO2的Li储存具有积极作用。在氧气空位上储存的额外锂原子增强了理论能力。

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来源
《Bulletin of Materials Science》 |2018年第2期|共6页
作者
Chen H.; Ding Y. H.; Tang X. Q.; Zhang W.; Yin J. R.; Zhang P.; Jiang Y.;
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作者单位

Xiangtan Univ Inst Rheol Mech Xiangtan 411105 Hunan Peoples R China;

Xiangtan Univ Inst Rheol Mech Xiangtan 411105 Hunan Peoples R China;

Xiangtan Univ Inst Rheol Mech Xiangtan 411105 Hunan Peoples R China;

Xiangtan Univ Inst Rheol Mech Xiangtan 411105 Hunan Peoples R China;

Xiangtan Univ Inst Rheol Mech Xiangtan 411105 Hunan Peoples R China;

Xiangtan Univ Inst Rheol Mech Xiangtan 411105 Hunan Peoples R China;

Xiangtan Univ Inst Rheol Mech Xiangtan 411105 Hunan Peoples R China;

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正文语种 eng
中图分类工程材料学;
关键词
Anatase TiO2; oxygen vacancies; adsorbed energy; Li storage; DFT;

机译：Anatase TiO2;氧气空位;吸附能量;李储存;DFT;

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专利

1. Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets: a first principles study [J] . Chen H., Ding Y. H., Tang X. Q., Bulletin of Materials Science . 2018,第2期

机译：氧空位对锐钛矿TiO2（001）小平面锂储存的影响：第一个原则研究
2. Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets: a first principles study [J] . Chen H., Ding Y. H., Tang X. Q., Bulletin of Materials Science . 2018,第2期

机译：氧障碍对锐钛矿TiO2（001）小平面锂储存的影响：第一个原理研究
3. Effect of oxygen vacancies on Li-storage of anatase TiO$_2$ (001) facets: a first principles study [J] . H CHEN, Y H DING, X Q TANG, Bulletin of materials science . 2018,第2期

机译：氧空位对锐钛型TiO $ _2 $（001）面锂存储的影响：第一个原理研究
4. Investigating the Electronic Properties of Oxygen Vacancies in Anatase TiO2: An Ab Initio Study [C] . Ebrahim Nadimi, Maryam Keshavarz Afshar, Negin Manavizadeh Iranian Conference on Electrical Engineering . 2018

机译：研究锐钛矿型TiO2中氧空位的电子性质：从头算研究
5. DFT-Based Study of the First PCET of the OER on Large (001)-Exposing Anatase TiO2 Nanoparticles in a Water-Splitting Environment [D] . Saitta, Patrick. 2020

机译：基于DFT基于大（001）的户口的第一个PCET的研究 - 在水分裂环境中展开锐钛矿TiO2纳米粒子
6. Improving Photocatalytic Degradation Activity of Organic Pollutant by Sn4+ Doping of Anatase TiO2 Hierarchical Nanospheres with Dominant {001} Facets [O] . Meiling Sun, Weichong Kong, Yunlong Zhao, 2019

机译：通过以{001}为主的锐钛矿型TiO2分层纳米球的Sn4 +掺杂提高有机污染物的光催化降解活性。
7. Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO2 surface [O] . M. Sotoudeh, S. J. Hashemifar, M. Abbasnejad, 2014

机译：锐钛矿型TiO2表面氢掺杂和氧空位的从头算研究
8. First-Principles Study of Adsorption of Dimethyl Methylphosphonate on the TiO2 Anatase (001) Surface: Formation of a Stable Titanyl (Ti=O) Site [R] . Bermudez, V. M. 2011

机译：二氧化甲基膦酸二甲酯在TiO2锐钛矿（001）表面吸附的第一性原理研究：形成稳定的钛氧基（Ti = O）位点

Effect of oxygen vacancies on Li-storage of anatase TiO2 (001) facets: a first principles study

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