TiO₂-Mo₂C Heterostructure for Enhanced Electrocatalytic Nitrogen Reduction to Ammonia.

ABSTRACT: The development of catalysts with high activity and selectivity for the electrochemical nitrogen reduction reaction (NRR) remains crucial. Molybdenum carbide (Mo₂C) shows promise as an electrocatalyst for NRR but faces challenges due to the difficulty of N₂ adsorption and activation as well as the competitive hydrogen evolution reaction. In this study, we propose a strategy of combining TiO₂ with Mo₂C to form heterostructure catalysts. Our first-principles theoretical calculations indicate that the TiO₂-Mo₂C heterostructure exhibits enhanced N₂ adsorption and activation, attributed to the increased interaction between the π_4d ^* orbital of Mo and the π_2p ^* orbital of N

SUBMITTER: Wang J 

PROVIDER: S-EPMC11656252 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature