Algorithm screening to accelerate discovery of 2D metal-free electrocatalysts for hydrogen evolution reaction
- 26 July 2019
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of Materials Chemistry A
- Vol. 7 (33) , 19290-19296
Abstract
By using algorithm screening and DFT computations, we establish a method to accelerate the search for highly efficient HER metal-free catalysts, and a novel metal-free 2D material, a C3N monolayer, is proposed as an efficient HER catalyst.Keywords
Funding Information
- National Natural Science Foundation of China (21703107)
- China Postdoctoral Science Foundation (2019M651007)
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