Remarkable Single Atom Catalyst of Transition Metal (Fe, Co & Ni) Doped on C₂N Surface for Hydrogen Dissociation Reaction.

ABSTRACT: Currently, hydrogen is recognized as the best alternative for fossil fuels because of its sustainable nature and environmentally friendly processing. In this study, hydrogen dissociation reaction is studied theoretically on the transition metal doped carbon nitride (C₂N) surface through single atom catalysis. Each TMs@C₂N complex is evaluated to obtain the most stable spin state for catalytic reaction. In addition, electronic properties (natural bond orbital NBO & frontier molecular orbital FMO) of the most stable spin state complex are further explored. During dissociation, hydrogen is primarily adsorbed on metal doped C₂N surface and then dissociated heterolytically between metal and nitrogen atom of C₂N surface. Results revealed that theFe@C

SUBMITTER: Shah AB 

PROVIDER: S-EPMC9823351 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature