First-principle analysis of iron-doped hexagonal boron nitride nanosheet as a single-atom-catalyst for water splitting under extreme conditions

This study employs density functional theory (DFT) to evaluate iron (Fe) atom-doped hexagonal boron nitride nanosheets (BNNS) as electrocatalysts for hydrogen (HER) and oxygen evolution reactions (OER) in water splitting. It reveals that Fe-doping density significantly affects catalytic performance, with mono-vacancy Fe-BNNS (9.09% Fe) showing a favorable Gibbs free energy change (ΔGH*) of -0.22 eV for HER. Kinetic analysis indicates low activation energy barriers (0.83 eV for HER, 0.59 eV for OER) for BN-vacancy Fe-BNNS. Ab initio molecular dynamics simulations at 500 K demonstrate excellent thermal stability, highlighting Fe@BNNS as a promising catalyst for sustainable energy applications.