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

Wu, Yabi; Lazić, Predrag; Hautier, Geoffroy; Persson, Kristin A.; Ceder, Gerbrand (2013) First principles high throughput screening of oxynitrides for water-splitting photocatalysts. Energy and Environmental Science, 6 (1). pp. 157-168. ISSN 1754-5692

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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.

Item Type: Article
Uncontrolled Keywords: oxynitrides; photocatalysts; water-splitting
Subjects: NATURAL SCIENCES > Physics
NATURAL SCIENCES > Interdisciplinary Natural Sciences > Environmental Science
Divisions: Theoretical Physics Division
Depositing User: Predrag Lazić
Date Deposited: 14 Jan 2014 14:57
Last Modified: 27 Feb 2014 13:10
DOI: 10.1039/C2EE23482C

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