Journal
ENERGY & ENVIRONMENTAL SCIENCE
Volume 6, Issue 1, Pages 157-168Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2ee23482c
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Funding
- Eni S.p.A. under the Eni-MIT Alliance Solar Frontiers Program
- National Science Foundation through TeraGrid resources
- Pittsburgh Supercomputing Center
- Department of Energy [DE-FG02-96ER4557]
- Texas Advanced Computing Center [TG-DMR970008S]
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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.
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