First principles high throughput screening of oxynitrides for water-splitting photocatalysts
Publication Type
Journal Article
Authors
DOI
Abstract
In this paper, we present a first principles high throughput screening system to search for new watersplitting 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.
Journal
Energy & Environmental Science
Volume
6
Year of Publication
2013
Issue
1