Issue 43, 2023

A single transition metal atom anchored on Nb2C as an electrocatalyst for the nitrogen reduction reaction

Abstract

Nitrogen (N2) reduction to produce ammonia (NH3) under milder conditions is attractive as NH3 has been widely used in various fields. The electrocatalytic nitrogen reduction reaction (NRR) is considered to be a more moderate and green method for ammonia synthesis. Herein, using density functional theory (DFT) computations, we investigated the potential application of single-atom catalysts (SACs) toward the NRR, in which transition metal (TM, TM = Ti, V, Mn, Fe, Co, Y, Zr, Mo) atoms are supported on Nb2C (TM-Nb2C). Through our screening, Fe-Nb2C is highlighted from 8 candidate systems as the superior SAC for the NRR with a low limiting potential of −0.47 V. Meanwhile, a volcano plot between UL (NRR) and the ICOHP values of the N–H bond in *NH2 is established to determine the optimal ICOHP values that can be used as a simple descriptor of the NRR performance of Fe-Nb2C.

Graphical abstract: A single transition metal atom anchored on Nb2C as an electrocatalyst for the nitrogen reduction reaction

Supplementary files

Article information

Article type
Paper
Submitted
28 May 2023
Accepted
09 Oct 2023
First published
14 Oct 2023

Nanoscale, 2023,15, 17508-17515

A single transition metal atom anchored on Nb2C as an electrocatalyst for the nitrogen reduction reaction

X. Zhang, L. Yan and Z. Su, Nanoscale, 2023, 15, 17508 DOI: 10.1039/D3NR02491A

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