First principles high throughput screening of oxynitrides for water-splitting photocatalysts
In this paper, we present a first principles high throughput screening system to search for new water-splitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. Most of the known photocatalytic materials in the screened chemical space are reproduced. In addition, sixte...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | en_US |
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Royal Society of Chemistry
2013
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| Online Access: | http://hdl.handle.net/1721.1/81882 |
| _version_ | 1826206780991995904 |
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| author | Wu, Yabi Lazic, Predrag Hautier, Geoffroy Persson, Kristin Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Wu, Yabi Lazic, Predrag Hautier, Geoffroy Persson, Kristin Ceder, Gerbrand |
| author_sort | Wu, Yabi |
| collection | MIT |
| description | In this paper, we present a first principles high throughput screening system to search for new water-splitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. Most of the known photocatalytic materials in the screened chemical space are reproduced. In addition, sixteen new materials are suggested by the screening approach as promising photocatalysts, including three binary nitrides, two ternary oxynitrides and eleven quaternary oxynitrides. |
| first_indexed | 2024-09-23T13:38:16Z |
| format | Article |
| id | mit-1721.1/81882 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T13:38:16Z |
| publishDate | 2013 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | mit-1721.1/818822022-09-28T15:12:36Z First principles high throughput screening of oxynitrides for water-splitting photocatalysts Wu, Yabi Lazic, Predrag Hautier, Geoffroy Persson, Kristin Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Ceder, Gerbrand Wu, Yabi Lazic, Predrag Hautier, Geoffroy Ceder, Gerbrand In this paper, we present a first principles high throughput screening system to search for new water-splitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. Most of the known photocatalytic materials in the screened chemical space are reproduced. In addition, sixteen new materials are suggested by the screening approach as promising photocatalysts, including three binary nitrides, two ternary oxynitrides and eleven quaternary oxynitrides. United States. Dept. of Energy (contract DE-FG02-96ER4557) National Science Foundation (U.S.) (TeraGrid resources under Grant No. TG-DMR970008S) Pittsburgh Supercomputing Center University of Texas at Austin. Texas Advanced Computing Center Eni-MIT Solar Frontiers Center 2013-10-30T16:33:17Z 2013-10-30T16:33:17Z 2013 2012-09 Article http://purl.org/eprint/type/JournalArticle 1754-5692 1754-5706 http://hdl.handle.net/1721.1/81882 Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin Persson, and Gerbrand Ceder. “First principles high throughput screening of oxynitrides for water-splitting photocatalysts.” Energy & Environmental Science 6, no. 1 (2012): 157. en_US http://dx.doi.org/10.1039/c2ee23482c Energy & Environmental Science Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf Royal Society of Chemistry Prof. Ceder via Angie Locknar |
| spellingShingle | Wu, Yabi Lazic, Predrag Hautier, Geoffroy Persson, Kristin Ceder, Gerbrand First principles high throughput screening of oxynitrides for water-splitting photocatalysts |
| title | First principles high throughput screening of oxynitrides for water-splitting photocatalysts |
| title_full | First principles high throughput screening of oxynitrides for water-splitting photocatalysts |
| title_fullStr | First principles high throughput screening of oxynitrides for water-splitting photocatalysts |
| title_full_unstemmed | First principles high throughput screening of oxynitrides for water-splitting photocatalysts |
| title_short | First principles high throughput screening of oxynitrides for water-splitting photocatalysts |
| title_sort | first principles high throughput screening of oxynitrides for water splitting photocatalysts |
| url | http://hdl.handle.net/1721.1/81882 |
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