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Materials 2017, 10(12), 1399; doi:10.3390/ma10121399

Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

1
State Key Laboratory of Advanced Processing and Recycling of No-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China
2
School of Science, Lanzhou University of Technology, Lanzhou 730050, China
3
Department of Physics, College of Science, Shihezi University, Xinjiang 832003, China
4
The School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China
*
Author to whom correspondence should be addressed.
Received: 15 November 2017 / Revised: 1 December 2017 / Accepted: 4 December 2017 / Published: 7 December 2017
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Abstract

The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine β12-borophene/H2 and Li-β12-borophene/H2 systems are discussed in detail. The results show that H2 is dissociated into Two H atoms that are then chemisorbed on β12-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of β12-borophene. Our numerical calculation shows that Li-β12-borophene system can adsorb up to 7 H2 molecules; while 2Li-β12-borophene system can adsorb up to 14 H2 molecules and the hydrogen storage capacity up to 10.85 wt %. View Full-Text
Keywords: β12-borophene; Li-decorated; hydrogen storage; first-principles calculations β12-borophene; Li-decorated; hydrogen storage; first-principles calculations
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Liu, T.; Chen, Y.; Wang, H.; Zhang, M.; Yuan, L.; Zhang, C. Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study. Materials 2017, 10, 1399.

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