Insights into the oxygen evolution mechanism of transition metal-anchored holey graphyne

Growing worldwide environmental concerns linked to the overuse of fossil fuels and rising energy demands are driving a thorough and comprehensive search for clean, sustainable sources of energy. Water electrolysis has recently become a highly appealing method for achieving optimal energy conversion and storage. This study employs density functional theory to investigate the catalytic performance along with the electronic properties of pristine and adatom-doped transition metal (TMs = Sc, Pt, Co, Cr, and Au)-anchored holey graphyne (HGY). Among all considered candidates, Pt-doped HGY gives the best oxygen evolution reaction (OER) with the overpotential equivalent to 0.74 V. This catalyst is deemed optimal for further exploration of the OER mechanism. Through molecular dynamics (MD) simulations, the structural along with thermal stability of Pt@HGY has been confirmed. The convincing results motivate the use of Pt-anchored HGY as an efficient OER mechanism catalyst.