dc.contributor.author |
CHAKRABORTY, RAYAN |
en_US |
dc.contributor.author |
GHOSH, PRASENJIT |
en_US |
dc.date.accessioned |
2021-11-30T11:15:43Z |
|
dc.date.available |
2021-11-30T11:15:43Z |
|
dc.date.issued |
2021-12 |
en_US |
dc.identifier.citation |
Applied Surface Science, 570,151049. |
en_US |
dc.identifier.issn |
0169-4332 |
en_US |
dc.identifier.issn |
1873-5584 |
en_US |
dc.identifier.uri |
https://doi.org/10.1016/j.apsusc.2021.151049 |
en_US |
dc.identifier.uri |
http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/6419 |
|
dc.description.abstract |
Photocatalytic conversion of water to produce hydrogen is an environment-friendly way of converting solar energy to chemical energy. In the last two decades, the quaternary chalcogenide family of semiconductors has become a potentially important class of materials for this purpose. Amongst them, earth-abundant and non-toxic Cu2BaSnS4 (CBTS) is emerging as a promising candidate for photocathode where the Hydrogen evolution reaction (HER) takes place. In this work, using first-principles density functional theory-based calculations, we have provided mechanistic insights into (photo-)electrochemical HER on low-indexed (0 0 1) and (1 1 0) CBTS surfaces. Our study suggests that amongst the different surfaces considered in this work, the metal-rich (1 1 0) termination might be the most efficient one for HER reaction. We believe our result will be beneficial for the future development of HER photocathodes employing this group of materials. |
en_US |
dc.language.iso |
en |
en_US |
dc.publisher |
Elsevier B.V. |
en_US |
dc.subject |
Hydrogen evolution reaction |
en_US |
dc.subject |
DFT |
en_US |
dc.subject |
Cu2BaSnS4 surfaces |
en_US |
dc.subject |
Chalcogenides |
en_US |
dc.subject |
2021-NOV-WEEK2 |
en_US |
dc.subject |
TOC-NOV-2021 |
en_US |
dc.subject |
2021 |
en_US |
dc.title |
Mechanistic insights of hydrogen evolution reaction on quaternary earth-abundant chalcogenide Cu2BaSnS4 from first principles |
en_US |
dc.type |
Article |
en_US |
dc.contributor.department |
Dept. of Chemistry |
en_US |
dc.contributor.department |
Dept. of Physics |
en_US |
dc.identifier.sourcetitle |
Applied Surface Science |
en_US |
dc.publication.originofpublisher |
Foreign |
en_US |