Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

Title
Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping
Publication Date
2017
Author(s)
Naqvi, S R
Hussain, T
( author )
OrcID: https://orcid.org/0000-0003-1973-4584
Email: thussai3@une.edu.au
UNE Id une-id:thussai3
Panigrahi, P
Luo, W
Ahuja, R
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Royal Society of Chemistry
Place of publication
United Kingdom
DOI
10.1039/C6RA24890J
UNE publication id
une:1959.11/51407
Abstract

We report, for the first time we believe, a detailed investigation on hydrogen storage efficiency of scandium (Sc) decorated boron carbide (BC3) sheets using spin-polarized density functional theory (DFT). We analyzed the energetics of Sc adsorption and explored the most favorable adsorption sites of Sc on BC3 sheets with 3.12%, 6.25%, and 12.5% coverage effects. Our investigations revealed that Sc strongly binds on pristine BC3 sheet, with a minimum binding energy of ~5 eV, which is robust enough to hinder Sc-Sc metal clustering. Sc, the lightest transition metal, adsorbs a large number of H2 molecules per atom, resulting in a reasonable storage capacity. With 12.5% Sc-coverage, functionalized BC3 sheets could attain a H2 storage capacity of 5.5 wt% with binding energies suitable for a practical H2 storage medium.

Link
Citation
RSC Advances, 7(14), p. 8598-8605
ISSN
2046-2069
Start page
8598
End page
8605
Rights
Attribution-NonCommercial 4.0 International

Files:

NameSizeformatDescriptionLink
openpublished/ManipulatingHussain2017JournalArticle.pdf 1023.143 KB application/pdf Published version View document