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Issue 1, 2013
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First principles high throughput screening of oxynitrides for water-splitting photocatalysts

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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.

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

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Publication details

The article was received on 13 Sep 2012, accepted on 29 Oct 2012 and first published on 30 Oct 2012


Article type: Paper
DOI: 10.1039/C2EE23482C
Energy Environ. Sci., 2013,6, 157-168

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

    Y. Wu, P. Lazic, G. Hautier, K. Persson and G. Ceder, Energy Environ. Sci., 2013, 6, 157
    DOI: 10.1039/C2EE23482C

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