Sang Uck Lee’s lab from Hanyang University, South Korea in collaboration with the Synopsys QuantumATK
Team published a study elucidating the longstanding controversial issue of the iodine reduction reaction (IRR)
mechanism on a surface [1]. Calculations were performed with the one probe non-equilibrium surface Green’s
function methodology (surface NEGF) under an applied external electric field implemented in QuantumATK[2],
as depicted in Figure 1. This study is a good inspiration for studying other catalytic reaction mechanisms with
the surface NEGF method in the R&D of new catalysts.