| Title | High-throughput computational screening of perovskites for thermochemical water splitting applications |
| Publication Type | Journal Article |
| Authors | Emery AA, Saal JE, Kirklin S, Hegde VI, Wolverton C |
| Journal | Chemistry of Materials |
| Volume | 28 |
| Issue | 16 |
| Pagination | 5621-5634 |
| ISSN | 0897-4756, 1520-5002 |
| Abstract | *The authors use high throughput DFT to screen all possible simple, binary ABO3 perovskite formulations for gas-splitting favorability. It is the first demonstration of DFT applied to STC materials in this manner and points to the potential future impacts of computational chemistry in this field. |
| Notes | 'doi: 10.1021/acsenergylett.0c01132\n - I.Am.Hydrogen' |
| URL | http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b01182 |
| DOI | 10.1021/acs.chemmater.6b01182 |
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