First-principles investigation on hydrogen storage performance of Li, Na and K decorated borophene

First-principles investigation on hydrogen storage performance of Li, Na and K decorated borophene Article history: Borophene, a new kind of two-dimensional materials, were successfully synthesized in experiment Received 10 July 2017 recently with potential applications. In this study, we have investigated the hydrogen storage perfor- Received in revised form 7 August 2017 mances of alkali-metal (Li, Na and K) doped three types of borophene polytypes synthesized on Ag Accepted 20 August 2017 substrate. It is found that strong binding strength exists between alkali-metal atoms and borophene, Available online 24 August 2017 where metal atoms on borophene with separated distribution are energy more favorable than the for- mation of metal clusters, avoiding the aggregation problems. Polarization mechanism plays a dominant Keywords: role in H adsorption and the obtained storage capacities are closely related with the configurations Borophene of borophene, types of foreign atoms and the electronic interactions therein. The effects of tempera- Hydrogen storage ture and pressure have also been taken into consideration through modified van’t Hoff equation. Our First-principle results demonstrate that Na-doped S2 and S3 and Li-doped three types of borophene could be severed Alkali-metal doping as promising candidates for hydrogen storage. © 2017 Elsevier B.V. All rights reserved. 1. Introduction and chemical storage. Chemical storage, including metal hydrides [10,11], complex http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

First-principles investigation on hydrogen storage performance of Li, Na and K decorated borophene

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Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2017.08.126
Publisher site
See Article on Publisher Site

Abstract

Article history: Borophene, a new kind of two-dimensional materials, were successfully synthesized in experiment Received 10 July 2017 recently with potential applications. In this study, we have investigated the hydrogen storage perfor- Received in revised form 7 August 2017 mances of alkali-metal (Li, Na and K) doped three types of borophene polytypes synthesized on Ag Accepted 20 August 2017 substrate. It is found that strong binding strength exists between alkali-metal atoms and borophene, Available online 24 August 2017 where metal atoms on borophene with separated distribution are energy more favorable than the for- mation of metal clusters, avoiding the aggregation problems. Polarization mechanism plays a dominant Keywords: role in H adsorption and the obtained storage capacities are closely related with the configurations Borophene of borophene, types of foreign atoms and the electronic interactions therein. The effects of tempera- Hydrogen storage ture and pressure have also been taken into consideration through modified van’t Hoff equation. Our First-principle results demonstrate that Na-doped S2 and S3 and Li-doped three types of borophene could be severed Alkali-metal doping as promising candidates for hydrogen storage. © 2017 Elsevier B.V. All rights reserved. 1. Introduction and chemical storage. Chemical storage, including metal hydrides [10,11], complex

Journal

Applied Surface ScienceElsevier

Published: Jan 1, 2018

References

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