Optimizing the Lattice Nitrogen Coordination to Break the Performance Limitation of Metal Nitrides for Electrocatalytic Nitrogen Reduction.

ABSTRACT: Metal nitrides (MNs) are attracting enormous attention in the electrocatalytic nitrogen reduction reaction (NRR) because of their rich lattice nitrogen (N_lat) and the unique ability of N_lat vacancies to activate N₂. However, continuing controversy exists on whether MNs are catalytically active for NRR or produce NH₃ via the reductive decomposition of N_lat without N₂ activation in the in situ electrochemical conditions, let alone the rational design of high-performance MN catalysts. Herein, we focus on the common rocksalt-type MN(100) catalysts and establish a quantitative theoretical framework based on the first-principles microkinetic simulations to resolve these puzzles. The results show that the Mars-van Krevelen mechanis

SUBMITTER: Yuan H 

PROVIDER: S-EPMC11350572 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature