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DC Field | Value | Language |
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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 |
Appears in Collections: | JOURNAL ARTICLES |
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