Graphitic Carbon Nitride Supported Boron Quantum Dots: A Transition Metal Free Alternative for Di‐Nitrogen to Ammonia Reaction

Abstract

Presently, a sustainable electrochemical Nitrogen Reduction Reaction (NRR) has been essentially found to be viable on transition metal‐based catalysts. However, metal free catalysts, being cost effective and non‐corrosive, present an ideal solution for a sustainable world. Herein, through a DFT based study, we demonstrate a metal free NRR catalysts, boron quantum dots with 13 atoms as a case study, and their chemically modified counterparts when anchored on graphitic carbon nitride (g‐C3N4) surface. The best catalyst among the studied, a silicon doped boron quantum dot with a cagelike structure, is found to favour the dinitrogen to ammonia reaction path way with a low liming potential and potential rate‐determining step (PDS) of ‐0.11 V and 0.27 eV, respectively. The present work demonstrates as to how boron quantum dots, which are reported to be experimentally synthesised, can be exploited for ammonia synthesis when supported on surface. These catalysts effectively suppress the HER, thus establishing its suitability as an ideal catalyst. The work also represents a futuristic pathway towards a metal free catalyst for NRR.