Scrutinization of late first-row transition metals decorated octagonal boron (B8) ring complexes as single-atom catalysts for green hydrogen and oxygen production.

ABSTRACT: Hydrogen as fuel has gained large interest nowadays as a green energy source. Single-atom catalysis has emerged as a promising strategy for producing hydrogen. Herein, we investigated the late first row transition metals (TM = Co, Cu, Zn, Ni and Fe) adsorbed on eight-membered boron ring (TM@B8) as potential single-atom catalysts (SAC) towards hydrogen evolution reaction (HER) as well as oxygen evolution reaction (OER), aiming to identify less expensive electrocatalysts with high efficiency. Various properties including interaction energy (E _int), energies of frontier molecular orbitals (FMOs), natural bonding orbital (NBO) charges, total density of state (TDOS) spectra and non-covalent interaction (NCI) analyses of considered complexes are explored. These findings demonst

SUBMITTER: Kosar N 

PROVIDER: S-EPMC11873930 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature