First principles high throughput screening of oxynitrides for water-splitting photocatalysts

Wu, Yabi; Lazic, Predrag; Hautier, Geoffroy; Persson, Kristin; Ceder, Gerbrand

First principles high throughput screening of oxynitrides for water-splitting photocatalysts

Name

Wu Y B et al First Principles High Throughput Screening of Oxynitrides for Water-Splitting Photocatalysts Energy Environmental Science 6 1 (2013.pdf

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Author(s)

Wu, Yabi

•

Lazic, Predrag

•

Hautier, Geoffroy

•

Persson, Kristin

•

Ceder, Gerbrand

Date Issued

2013

Journal

Energy & Environmental Science

Publisher

Royal Society of Chemistry

Citation

Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin Persson, and Gerbrand Ceder. “First principles high throughput screening of oxynitrides for water-splitting photocatalysts.” Energy & Environmental Science 6, no. 1 (2012): 157.

Version

Author's final manuscript

Abstract

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.

MIT Department

Massachusetts Institute of Technology. Department of Materials Science and Engineering

Terms of Use

Creative Commons Attribution-Noncommercial-Share Alike 3.0

http://creativecommons.org/licenses/by-nc-sa/3.0/

Persistent DSpace Link

http://hdl.handle.net/1721.1/81882

DOI of Published Version

https://doi.org/10.1039/c2ee23482c