LAPSE:2023.18802v1
Published Article
LAPSE:2023.18802v1
A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage
March 8, 2023
Abstract
Based on density functional theory calculation, we screened suitable Ti-decorated carbon-based hydrogen adsorbent structures. The adsorption characteristics and adsorption mechanism of hydrogen molecules on the adsorbent were also discussed. The results indicated that Ti-decorated double vacancy (2 × 2) graphene cells seem to be an efficient material for hydrogen storage. Ti atoms are stably embedded on the double vacancy sites above and below the graphene plane, with binding energy higher than the cohesive energy of Ti. For both sides of Ti-decorated double vacancy graphene, up to six H2 molecules can be adsorbed around each Ti atom when the adsorption energy per molecule is −0.25 eV/H2, and the gravimetric hydrogen storage capacity is 6.67 wt.%. Partial density of states (PDOS) analysis showed that orbital hybridization occurs between the d orbital of the adsorbed Ti atom and p orbital of C atom in the graphene layer, while the bonding process is not obvious during hydrogen adsorption. We expect that Ti-decorated double vacancy graphene can be considered as a potential hydrogen storage medium under ambient conditions.
Based on density functional theory calculation, we screened suitable Ti-decorated carbon-based hydrogen adsorbent structures. The adsorption characteristics and adsorption mechanism of hydrogen molecules on the adsorbent were also discussed. The results indicated that Ti-decorated double vacancy (2 × 2) graphene cells seem to be an efficient material for hydrogen storage. Ti atoms are stably embedded on the double vacancy sites above and below the graphene plane, with binding energy higher than the cohesive energy of Ti. For both sides of Ti-decorated double vacancy graphene, up to six H2 molecules can be adsorbed around each Ti atom when the adsorption energy per molecule is −0.25 eV/H2, and the gravimetric hydrogen storage capacity is 6.67 wt.%. Partial density of states (PDOS) analysis showed that orbital hybridization occurs between the d orbital of the adsorbed Ti atom and p orbital of C atom in the graphene layer, while the bonding process is not obvious during hydrogen adsorption. We expect that Ti-decorated double vacancy graphene can be considered as a potential hydrogen storage medium under ambient conditions.
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Keywords
Adsorption, first-principles, graphene, hydrogen storage, titanium decoration
Subject
Suggested Citation
Ma K, Lv E, Zheng D, Cui W, Dong S, Yang W, Gao Z, Zhou Y. A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage. (2023). LAPSE:2023.18802v1
Author Affiliations
Ma K: Department of Power Engineering, North China Electric Power University, Baoding 071003, China; Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China; Baoding Key La [ORCID]
Lv E: Department of Power Engineering, North China Electric Power University, Baoding 071003, China
Zheng D: Department of Power Engineering, North China Electric Power University, Baoding 071003, China
Cui W: Department of Law and Political Science, North China Electric Power University, Baoding 071003, China
Dong S: Department of Power Engineering, North China Electric Power University, Baoding 071003, China; Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China; Baoding Key La
Yang W: Department of Power Engineering, North China Electric Power University, Baoding 071003, China; Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China; Baoding Key La
Gao Z: Department of Power Engineering, North China Electric Power University, Baoding 071003, China; Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China; Baoding Key La
Zhou Y: Department of Power Engineering, North China Electric Power University, Baoding 071003, China
Lv E: Department of Power Engineering, North China Electric Power University, Baoding 071003, China
Zheng D: Department of Power Engineering, North China Electric Power University, Baoding 071003, China
Cui W: Department of Law and Political Science, North China Electric Power University, Baoding 071003, China
Dong S: Department of Power Engineering, North China Electric Power University, Baoding 071003, China; Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China; Baoding Key La
Yang W: Department of Power Engineering, North China Electric Power University, Baoding 071003, China; Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China; Baoding Key La
Gao Z: Department of Power Engineering, North China Electric Power University, Baoding 071003, China; Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China; Baoding Key La
Zhou Y: Department of Power Engineering, North China Electric Power University, Baoding 071003, China
Journal Name
Energies
Volume
14
Issue
20
First Page
6845
Year
2021
Publication Date
2021-10-19
ISSN
1996-1073
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PII: en14206845, Publication Type: Journal Article
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LAPSE:2023.18802v1
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https://doi.org/10.3390/en14206845
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