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Theoretical Predictions on Li–Decorated Borophenes as Promising Hydrogen Storage Materials
Author(s) -
Ji Yujin,
Dong Huilong,
Li Youyong
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201702203
Subject(s) - borophene , hydrogen storage , gravimetric analysis , adsorption , density functional theory , binding energy , materials science , hydrogen , diffusion , metal , atom (system on chip) , molecule , chemical physics , nanotechnology , computational chemistry , chemistry , thermodynamics , atomic physics , physics , metallurgy , organic chemistry , computer science , embedded system
The experimental realization of two‐dimensional borophene provides attractive alternates for hydrogen storage. In this work, we theoretically investigated the metal binding and hydrogen storage performance of the experimentally observed β 12 and χ 3 borophene by density functional theory (DFT) calculations. The calculation results on adsorption and diffusion of metal adatoms on β 12 and χ 3 borophene demonstrate that Li possesses the best adsorption performance on the borophenes, and simultaneous binding of two Li on both sides of borophene leads to stronger binding of Li. For the Li decorated borophenes, up to 5 H 2 molecules can be adsorbed around one Li atom, with a moderate average adsorption energy range around 0.40 eV/H 2 . The maximum gravimetric density of H 2 can reach 8.76 wt% for Li decorated β 12 borophene and 10.79 wt% for Li decorated χ 3 borophene. Our researches predicted the great potential of Li decorated β 12 and χ 3 brophenes as hydrogen storage materials.