Journal
MATERIALS
Volume 10, Issue 12, Pages -Publisher
MDPI AG
DOI: 10.3390/ma10121399
Keywords
(12)-borophene; Li-decorated; hydrogen storage; first-principles calculations
Categories
Funding
- National Natural Science Foundation of China [51562022]
- State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology [SKLAB02014004]
- Basic Scientific Research Foundation for Gansu Universities of China [05-0342]
- Science and Technology Project of Lanzhou City [2011-1-10]
- Natural Science Foundation of Gansu Province [17JR5RA123]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase)
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The hydrogen storage properties of pristine (12)-borophene and Li-decorated (12)-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 (12)-borophene/H-2 and Li-(12)-borophene/H-2 systems are discussed in detail. The results show that H-2 is dissociated into Two H atoms that are then chemisorbed on (12)-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of (12)-borophene. Our numerical calculation shows that Li-(12)-borophene system can adsorb up to 7 H-2 molecules; while 2Li-(12)-borophene system can adsorb up to 14 H-2 molecules and the hydrogen storage capacity up to 10.85 wt %.
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