Termination-Accelerated Electrochemical Nitrogen Fixation on Single-Atom Catalysts Supported by MXenes.

ABSTRACT: The synthesis of ammonia (NH₃) from nitrogen (N₂) under ambient conditions is of great significance but hindered by the lack of highly efficient catalysts. By performing first-principles calculations, we have investigated the feasibility for employing a transition metal (TM) atom, supported on Ti₃C₂T₂ MXene with O/OH terminations, as a single-atom catalyst (SAC) for electrochemical nitrogen reduction. The potential catalytic performance of TM single atoms is evaluated by their adsorption behavior on the MXene, together with their ability to bind N₂ and to desorb NH₃ molecules. Of importance, the OH terminations on Ti₃C₂T₂ MXene can effectively enhance the N₂ adsorption a

SUBMITTER: Niu K 

PROVIDER: S-EPMC8978179 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature