High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis
We performed a high-throughput screening of 29 160 perovskite oxynitrides and oxides in order to discover novel photocatalysts for water splitting by visible light. Efficient high-throughput simulations with density functional theory were performed on the K computer, which is a massively parallel mu...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2018-10-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/1.5041784 |
| _version_ | 1811204498251579392 |
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| author | Keisuke Sawada Takahito Nakajima |
| author_facet | Keisuke Sawada Takahito Nakajima |
| author_sort | Keisuke Sawada |
| collection | DOAJ |
| description | We performed a high-throughput screening of 29 160 perovskite oxynitrides and oxides in order to discover novel photocatalysts for water splitting by visible light. Efficient high-throughput simulations with density functional theory were performed on the K computer, which is a massively parallel multi-core supercomputer in Japan. By applying the screening procedure to the entire set of compounds in the database, 42 potential perovskite-photocatalyst candidates for visible-light water splitting were discovered, including 34 newly proposed perovskites. Of the 42 potential candidates, six perovskites, viz., NaWO2N, KWO2N, MgWON2, CaVO2N, CaAl1/3W2/3O2N, and CaV2/3Fe1/3O3, are desirable in terms of cost. |
| first_indexed | 2024-04-12T03:15:29Z |
| format | Article |
| id | doaj.art-7531b8640fcd4d158646c06c56325cd1 |
| institution | Directory Open Access Journal |
| issn | 2166-532X |
| language | English |
| last_indexed | 2024-04-12T03:15:29Z |
| publishDate | 2018-10-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | APL Materials |
| spelling | doaj.art-7531b8640fcd4d158646c06c56325cd12022-12-22T03:50:11ZengAIP Publishing LLCAPL Materials2166-532X2018-10-01610101103101103-810.1063/1.5041784004810APMHigh-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysisKeisuke Sawada0Takahito Nakajima1Computational Molecular Science Research Team, RIKEN Center for Computational Science, 7-1-26 Minatojima-minami, Cyuo-ku, Kobe, Hyogo 650-0047, JapanComputational Molecular Science Research Team, RIKEN Center for Computational Science, 7-1-26 Minatojima-minami, Cyuo-ku, Kobe, Hyogo 650-0047, JapanWe performed a high-throughput screening of 29 160 perovskite oxynitrides and oxides in order to discover novel photocatalysts for water splitting by visible light. Efficient high-throughput simulations with density functional theory were performed on the K computer, which is a massively parallel multi-core supercomputer in Japan. By applying the screening procedure to the entire set of compounds in the database, 42 potential perovskite-photocatalyst candidates for visible-light water splitting were discovered, including 34 newly proposed perovskites. Of the 42 potential candidates, six perovskites, viz., NaWO2N, KWO2N, MgWON2, CaVO2N, CaAl1/3W2/3O2N, and CaV2/3Fe1/3O3, are desirable in terms of cost.http://dx.doi.org/10.1063/1.5041784 |
| spellingShingle | Keisuke Sawada Takahito Nakajima High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis APL Materials |
| title | High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis |
| title_full | High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis |
| title_fullStr | High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis |
| title_full_unstemmed | High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis |
| title_short | High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis |
| title_sort | high throughput screening of perovskite oxynitride and oxide materials for visible light photocatalysis |
| url | http://dx.doi.org/10.1063/1.5041784 |
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