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.
BT - Energy & Environmental Science DO - 10.1039/C2EE23482C IS - 1 LA - eng N2 -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.
PY - 2013 SP - 157 EP - 168 T2 - Energy & Environmental Science TI - First principles high throughput screening of oxynitrides for water-splitting photocatalysts VL - 6 ER -