Controlling HER activity and stability of - and 6,6,12-Graphyne through engineered B-N doping: DFT and Reactive MD simulations
This study combines Density Functional Theory and Reactive Molecular Dynamics simulations to demonstrate that B-N co-doping, particularly in ortho configurations, optimizes hydrogen adsorption thermodynamics and enhances thermal stability for the hydrogen evolution reaction in - and 6,6,12-graphyne, whereas other doping patterns or pristine lattices suffer from weak activity or structural degradation.