Unveiling the underlying mechanism of nitrogen fixation by a new class of electrocatalysts two-dimensional TM@g-C4N3 monosheets

• Published in: Applied surface science Vol. 576; p. 151839
• Main Authors: Wang, Xiaolin, Yang, Li-Ming
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.02.2022
• Subjects: Electrocatalytic nitrogen reduction reaction; First-principles calculations; High-throughput screening; Single-atom catalysts; Two-dimensional TM@g-C4N3 monosheets; High-throughput screening; First-principles calculations; Single-atom catalysts; Electrocatalytic nitrogen reduction reaction; Two-dimensional TM@g-C4N3 monosheets

Four new electrocatalysts TM@g-C4N3 (TM = V, Tc, Os, Pt) of NRR obtained from high-throughput screening and first-principles calculations of 3d, 4d and 5d transition metal series. [Display omitted] •The hierarchical high-throughput screening method was developed and applied.•The most active catalyst...