Diatomic Active Sites Embedded Graphyne as Electrocatalysts for Ammonia Synthesis

Abstract

Ammonia (NH 3 ) is a vital chemical compound in industry and agriculture, and the electrochemical nitrogen reduction reaction (eNRR) is considered a promising approach for NH 3 synthesis. However, the development of eNRR faces the challenge of high overpotential and low Faradaic efficiency. In this work, graphyne (GY) is anchored by 3d, 4d, and 5d dual transition metal atoms to form diatomic catalysts (DACs) and is roundly investigated as an electrocatalyst for eNRR via density functional theory calculations. Due to the protrusion of anchored metal atoms, the active sites of GY are better exposed compared to other substrates, exhibiting higher activity. Through four-step hierarchical high-throughput screening (ΔG