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

Organization