First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet

Bo, An

An Bo

First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet

Abstract:

The Na decorated BN sheets have a stable sandwich structure and can be regarded as an excellent hydrogen storage material. With respect to first-principles calculation, the electronic structure, geometric structure, partial density of states, mulliken population and ability of absorbing hydrogen molecules of the Na decorated BN sheet have been investigated. The results show that: (1) The most stable structure is Na atom adsorption on the top of N atom, it has the greatest binding energy. (2) Na decorated BN sheet can adsorb twelve H2 molecules and the average adsorption energy is 0.530 eV/H2. (3) The hydrogen storage rate of Na decorated BN sheet is about 8.943wt%. (4) The adsorbed H2 molecules have polarization phenomenon.

Keywords:
Adsorption Energy; Geometric And Electronic Structure; Partial Density of States; Mulliken Population

Issue: 2020, Volume 71, Issue 3

Pages: 580-587

Publication date: 2020/4/3

https://doi.org/10.37358/RC.20.3.8033

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
BO, A., First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet, Rev. Chim., 71(3), 2020, 580-587.

Vancouver
Bo A. First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet. Rev. Chim.[internet]. 2020 Mar;71(3):580-587. Available from: https://doi.org/10.37358/RC.20.3.8033

APA 6th edition
Bo, A., (2020). First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet. Revista de Chimie, 71(3), 580-587. https://doi.org/10.37358/RC.20.3.8033

Harvard
Bo, A., (2020). 'First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet', Revista de Chimie, 71(3), pp. 580-587. https://doi.org/10.37358/RC.20.3.8033

IEEE
A. Bo, "First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet". Revista de Chimie, vol. 71, no. 3, pp. 580-587, 2020. [online]. https://doi.org/10.37358/RC.20.3.8033

Text
An Bo,
First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet,
Revista de Chimie,
Volume 71, Issue 3,
2020,
Pages 580-587,
ISSN 2668-8212,
https://doi.org/10.37358/RC.20.3.8033.
(https://revistadechimie.ro/Articles.asp?ID=8033)
Keywords: Adsorption Energy; Geometric And Electronic Structure; Partial Density of States; Mulliken Population

RIS
TY - JOUR
T1 - First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet
A1 - Bo, An
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2020
VL - 71
IS - 3
SP - 580
EP - 587
UR - https://doi.org/10.37358/RC.20.3.8033
KW - Adsorption Energy
KW - Geometric And Electronic Structure
KW - Partial Density of States
KW - Mulliken Population
ER -

BibTex
@article{RevCh2020P580,
author = {Bo An},
title = {First-principles Study on the Structure and Hydrogen Storage Properties of Na decorated BN sheet},
journal = {Revista de Chimie},
volume = {71},
number = {3},
pages = {580-587},
year = {2020},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.20.3.8033},
url = {https://revistadechimie.ro/Articles.asp?ID=8033}
}

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