Hydrogen adsorption and storage of pristine and metal decorated hexagonal GaN monolayer: a first-principles study

Guo-Xiang Chen; Si-Qi Li; Xiao-Bo Fan; Jian-Min Zhang

doi:10.1117/12.2543645

20 December 2019 Hydrogen adsorption and storage of pristine and metal decorated hexagonal GaN monolayer: a first-principles study

Guo-Xiang Chen, Si-Qi Li, Xiao-Bo Fan, Jian-Min Zhang

Author Affiliations +

Proceedings Volume 11209, Eleventh International Conference on Information Optics and Photonics (CIOP 2019); 1120916 (2019) https://doi.org/10.1117/12.2543645
Event: Eleventh International Conference on Information Optics and Photonics (CIOP 2019), 2019, Xi'an, China

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

Citation Download Citation

Guo-Xiang Chen, Si-Qi Li, Xiao-Bo Fan, and Jian-Min Zhang "Hydrogen adsorption and storage of pristine and metal decorated hexagonal GaN monolayer: a first-principles study", Proc. SPIE 11209, Eleventh International Conference on Information Optics and Photonics (CIOP 2019), 1120916 (20 December 2019); https://doi.org/10.1117/12.2543645

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