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Updated: May 24, 2025

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Scrutinization of late first-row transition metals decorated octagonal boron (B8) ring complexes as single-atom
Naveen Kosar1, Tariq Mahmood2, Muhammad Arshad3
1Department of Chemistry, University of Management and Technology (UMT) C-11, Johar Town Lahore Pakistan naveen.kosar@umt.edu.pk.
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 demonstrated that both pure TM@B8 and hydrogen-adsorbed TM@B8 complexes have both structural and electronic stability. The Co@B8 complex demonstrated a favorable Gibbs free energy of 0.16 eV toward HER under gaseous conditions. Fe@B8 showed better OER activity having overall η OER of 1.14 eV. These outcomes show the promising potential of TM@B catalysts for both HER and OER processes.
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