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Start Over Author "Wu, Yabi" Journal energy environ. sci.
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2. First principles high throughput screening of oxynitrides for water-splitting photocatalysts

Author

Predrag Lazić, Kristin A. Persson, Geoffroy Hautier, Gerbrand Ceder, Yabi Wu, Massachusetts Institute of Technology. Department of Materials Science and Engineering, Ceder, Gerbrand, Wu, Yabi, Lazic, Predrag, and Hautier, Geoffroy

Subjects
Renewable Energy, Sustainability and the Environment, Chemistry, Physics, High-throughput screening, New materials, Nanotechnology, oxynitrides, photocatalysts, water-splitting, 02 engineering and technology, Nitride, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Pollution, Chemical space, 0104 chemical sciences, 3. Good health, Nuclear Energy and Engineering, Environmental Science, Photocatalysis, Environmental Chemistry, Water splitting, 0210 nano-technology, Ternary operation
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., United States. Dept. of Energy (contract DE-FG02-96ER4557), National Science Foundation (U.S.) (TeraGrid resources under Grant No. TG-DMR970008S), Pittsburgh Supercomputing Center, University of Texas at Austin. Texas Advanced Computing Center, Eni-MIT Solar Frontiers Center

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