Controlling HER activity and stability of ${\hat{I}}^3$- and 6,6,12-Graphyne through engineered B-N doping: DFT and Reactive MD simulations

Juan Gomez Quispe, Matheus Medina, Subhendu Mishra +3

Graphynes offer a chemically heterogeneous $sp/s{p}^2$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive…