Conversion of Dinitrogen to Ammonia by FeB‑Embedded Graphyne. Issue 6 (1st June 2021)

• Record Type: Journal Article
• Authors: Song, Wei; Fu, Zhe; Fu, Ling; He, Chaozheng
• Is Part Of: Journal of the Electrochemical Society. Volume 168:Issue 6(2021)
• Publication Date: 2021-06-01
• Subjects: Nitrogen reduction reaction -- Electrocatalysts -- Graphyne -- DFT calculation -- Magnetism; Electrochemistry -- Periodicals; 541.3705
• DOI: 10.1149/1945-7111/ac030a
• Languages: English
• ISSNs: 0013-4651

Abstract

Abstract : The electrocatalytic nitrogen reduction reaction (NRR) performed under ambient conditions has provided alternative routes to realize green NH3 synthesis. Herein, the process of NRR has been investigated on transition metal (TM = Fe, Co, and Ni) single atoms supported by Bn -doped (n = 1–3) graphyne (GY) using density functional theory (DFT) calculations. We successfully identified FeB@GY as an ideal electrocatalyst via the distal pathway with a minimum limiting potential of −0.53 V. Additionally, the FeB@GY surface can efficiently promote electron transfer efficiency and significantly improve the stability of intermediate adsorption during the NRR.