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Hydrogen adsorption and storage of pristine and metal decorated hexagonal GaN monolayer: a first-principles study
Author(s): Guo-Xiang Chen; Si-Qi Li; Xiao-Bo Fan; Jian-Min Zhang
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Paper Abstract

Using the first-principles calculations based on density functional theory (DFT-D2 method), we systematically study the structural, energetic and electronic properties of hydrogen atom adsorbed on pristine and metal atom (Li, Na, K, Ni, Pd and Pt) decorated GaN monolayer (GaN-ML). The results show that the metal decorated GaN-ML substrates shows a significant enhancement of adsorption the hydrogen atom than the pristine GaN-ML. Therefore, the use of metal-decorated gallium nitride for hydrogen storage improve the hydrogen storage effic

Paper Details

Date Published: 20 December 2019
PDF: 8 pages
Proc. SPIE 11209, Eleventh International Conference on Information Optics and Photonics (CIOP 2019), 1120916 (20 December 2019); doi: 10.1117/12.2543645
Show Author Affiliations
Guo-Xiang Chen, Xi'an Shiyou Univ. (China)
Si-Qi Li, Xi’an Shiyou Univ. (China)
Xiao-Bo Fan, Xi’an Shiyou Univ. (China)
Jian-Min Zhang, Shaanxi Normal Univ. (China)

Published in SPIE Proceedings Vol. 11209:
Eleventh International Conference on Information Optics and Photonics (CIOP 2019)
Hannan Wang, Editor(s)

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