Dual transition metal atoms embedded in N-doped graphene for electrochemical nitrogen fixation under ambient conditions

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 1; no. 25; pp. 13527 - 13543
• Main Authors: Liu, Yi, Song, Bingyi, Huang, Chun-Xiang, Yang, Li-Ming
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 28.06.2022
• Subjects: Catalysts; catalytic activity; Charge density; Charge transfer; Chemical reduction; Electrocatalysts; Electrochemistry; First principles; Graphene; High-throughput screening; Hybridization; Molecular dynamics; Nitrogen; Nitrogen fixation; Nitrogenation; Population density; Selectivity; Stability analysis; Transition metals

A systematic study on the catalytic performance of dual transition metal atoms (3d, 4d and 5d) embedded in three types of N-doped graphene (DV, TV, QV) for electrocatalytic nitrogen reduction reaction (NRR) was conducted by first-principles calculations, high-throughput screening and molecular dynam...