Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface | |
Chen, Yuhong1,2; Fan, Jiajia1,2; Liu, Tingting1,2; Wang, Jing1,2; Zhang, Meiling2,3; Zhang, Cairong1,2 | |
2019-02-26 | |
发表期刊 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY |
ISSN | 0360-3199 |
卷号 | 44期号:11页码:5374-5381 |
摘要 | Based on first-principles calculations, we investigated the hydrogen adsorption dissociation on the LaFeO3 (010) surface with an 0 vacancy. It was confirmed that H-2 molecules have four kinds of adsorption modes on LaFeO3 (010) surfaces with an 0 vacancy. First, H atoms are adsorbed on O atoms to form an -OH group. Second, H atoms are adsorbed on Fe atoms to form Fe H bonds. Third, two H atoms are adsorbed on the same O atom to form H2O. Fourth, two H atoms are adsorbed on the same Fe atom and it is a new type of adsorption, which does not exist in the ideal surface. The main channel of dissociative adsorption is the fourth adsorption mode of OH and Fe-H, where the H atoms adsorbed on the surface of Fe can be easily diffused into O atoms. Charge population analysis showed that increasing the O vacancy enhanced the interaction between Fe-H. In the system containing O vacancies adsorbed H atoms in the top of Fe to diffuse to the top of O need to overcome the energy barrier decreased from 0.968 eV to 0.794 eV. So the existence of an O vacancy enhances the hydrogen absorption properties of Fe atoms in LaFeO3. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
关键词 | First principles O vacancy LaFeO3 Adsorption |
DOI | 10.1016/j.ijhydene.2018.09.097 |
收录类别 | SCI ; SCIE ; CPCI |
语种 | 英语 |
资助项目 | Science and Technology Project of Lanzhou City[2011-1-10] |
WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
WOS类目 | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
WOS记录号 | WOS:000463304900033 |
出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
EI入藏号 | 20184105937734 |
EI主题词 | Iron compounds |
EI分类号 | 522 Gas Fuels - 545.1 Iron - 802.2 Chemical Reactions - 802.3 Chemical Operations - 921 Mathematics - 931.3 Atomic and Molecular Physics |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/32086 |
专题 | 理学院 |
通讯作者 | Chen, Yuhong |
作者单位 | 1.LanZhou Univ Technol, State Key Lab Adv Proc & Recycling Noferrous Met, Lanzhou 730050, Gansu, Peoples R China; 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China; 3.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China |
第一作者单位 | 兰州理工大学; 理学院 |
通讯作者单位 | 兰州理工大学; 理学院 |
第一作者的第一单位 | 兰州理工大学 |
推荐引用方式 GB/T 7714 | Chen, Yuhong,Fan, Jiajia,Liu, Tingting,et al. Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2019,44(11):5374-5381. |
APA | Chen, Yuhong,Fan, Jiajia,Liu, Tingting,Wang, Jing,Zhang, Meiling,&Zhang, Cairong.(2019).Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,44(11),5374-5381. |
MLA | Chen, Yuhong,et al."Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 44.11(2019):5374-5381. |
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