Computational Screening of Efficient Single‐Atom Catalysts Based on Graphitic Carbon Nitride (g‐C<sub>3</sub>N<sub>4</sub>) for Nitrogen Electroreduction

Chen, Zhe; Chen, Zhe; Zhao, Jingxiang; R. Cabrera, Carlos; Chen, Zhongfang; Chen, Zhongfang

doi:10.1002/smtd.201800368

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Computational Screening of Efficient Single‐Atom Catalysts Based on Graphitic Carbon Nitride (g‐C3N4) for Nitrogen Electroreduction

Published in Small Methods • Dec 13, 2018

Authors:

Zhe Chen

Jingxiang Zhao

Abstract

Abstract The development of low‐cost and efficient electrocatalysts for nitrogen reduction reaction (NRR) at ambient conditions is crucial for NH 3 synthesis and provides an alternative to the traditional Harber‐Bosch process. Herein, by means of density functional theory (DFT) computations, the cat...

Subject

Catalysis

Graphitic carbon nitride

Redox

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