Nitrogen Fixation at the Edges of Boron Nitride Nanomaterials: Synergy of Doping.

ABSTRACT: Synthesis of ammonia at ambient conditions is very demanding yet challenging to achieve due to the production of ammonia fuel, which is considered to be a future fuel for sustainable energy. In this context, computational studies on the catalytic activity of the edge sites of boron nitride nanomaterials for possible nitrogen reduction into ammonia have been investigated. Geometrical and electronic properties of zigzag and armchair B-open edges of BN sheet (B_OE) models have been unraveled to substantiate their catalytic nature. Results reveal that B_OE sites exhibit very high potential determining steps (PDS) of 2.0 eV. Doping of carbon (C) at the nitrogen center, which is vicinal to the B_OE site reduces the PDS of the N₂ reduction reaction (NRR) (

SUBMITTER: Choutipalli VSK 

PROVIDER: S-EPMC8814371 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature