Theoretical screening of a graphyne-supported transition metal single-atom catalyst for the N<sub>2</sub> reduction reaction

Min Li; Qinglong Fang; Xumei Zhao; Cheng-Jun Xia; Anxiang Wang; You Xie; Fei Ma; Jianmei She; Zhongxun Deng

doi:10.1039/d3cp01363d

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Theoretical screening of a graphyne-supported transition metal single-atom catalyst for the N₂ reduction reaction

Min Li Qinglong Fang Xumei Zhao Cheng-Jun Xia Anxiang Wang You Xie Fei Ma Jianmei She Zhongxun Deng

Year: 2023 Journal: Physical Chemistry Chemical Physics Vol: 25 (27)Pages: 18224-18232 Publisher: Royal Society of Chemistry

DOI: 10.1039/d3cp01363d

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Abstract

The electrocatalytic nitrogen reduction reaction (NRR) is a promising technology for the synthesis of NH 3 in an ambient environment.

Keywords:

Graphyne Catalysis Transition metal Atom (system on chip) Reduction (mathematics) Oxygen reduction reaction Metal Materials science Chemistry Nanotechnology Physical chemistry Organic chemistry Metallurgy Graphene Engineering Electrochemistry

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Ammonia Synthesis and Nitrogen Reduction

Physical Sciences → Chemical Engineering → Catalysis

Catalytic Processes in Materials Science

Physical Sciences → Materials Science → Materials Chemistry

Hydrogen Storage and Materials

Physical Sciences → Materials Science → Materials Chemistry

Theoretical screening of a graphyne-supported transition metal single-atom catalyst for the N₂ reduction reaction

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