Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes

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成果类型：

期刊论文

作者：

Wu, Xi-Jun*;Fei, Ze-Jie;Liu, Wen-Guan*;Tan, Jie;Wang, Guang-Hua;...

通讯作者：

Wu, Xi-Jun;Liu, Wen-Guan

作者机构：

[Wu, Xi-Jun; Chen, Xue-Kun; Xiao, De-Tao] Univ South China, Sch Math & Phys, Hengyang 421001, Peoples R China.

[Deng, Ke; Liu, Wei; Liu, Wen-Guan; Wu, Xi-Jun; Wang, Guang-Hua; Fei, Ze-Jie; Wu, XJ; Liu, WG; Wu, Sheng-Wei] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.

[Tan, Jie] Sun Yat Sen Univ, Sino French Inst Nucl Engn & Technol, Zhuhai 519082, Guangdong, Peoples R China.

[Xia, Dong-Qin] Chinese Acad Sci, Key Lab Neutron & Radiat Safety, Inst Nucl Energy Safety Technol, Hefei 230031, Anhui, Peoples R China.

通讯机构：

[Wu, Xi-Jun] U

[Wu, XJ; Liu, WG] C

Univ South China, Sch Math & Phys, Hengyang 421001, Peoples R China.

Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.

语种：

英文

关键词：

Hydrogen;Graphene;Single vacancy;Double vacancy;Adsorption;Desorption;First-principles calculation

期刊：

核技术(英文版)

ISSN：

1001-8042

年：

2019

卷：

期：

页码：

1-9

DOI：

10.1007/s41365-019-0584-4

基金类别：

This work is supported by the National Natural Science Foundation of China (Grant No. 51601212; 11475082) and ‘‘Strategic Priority Research Program of Chinese Academy of Sciences’’ Thorium Molten Salts Reactor Fund.

机构署名：

本校为第一且通讯机构

院系归属：

数理学院

摘要：

Adsorption and desorption of hydrogen on/from single-vacancy and double-vacancy graphenes were studied by means of first-principles calculations. The structure and stability of continuous hydrogenation in single vacancy were investigated. Several new stable structures were found, along with their corresponding energy barriers. In double-vacancy graphene, the preferred sites of H atoms were identified, and H2 molecule desorption and adsorption of from/on were calculated from the energy barriers. This work provides a systematic and ...

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