Fig. 1: DFT calculation and prediction of dual-atom models for 2e-ORR.
From: CoIn dual-atom catalyst for hydrogen peroxide production via oxygen reduction reaction in acid
a Illustration of three d-CoMp models consisting of Co and p-block metals, b adsorption energy of OH (ΔGOH) on p-block metal atoms (left) and Co (right) for d-CoMp (inset: OH-blocked d-CoMpOH models), c cross-section of the charge density difference diagrams of d-CoMpOH models, d partial density of states (pDOS) and corresponding calculated d-band centers of Co 3d for d-CoMpOH and s-CoVac models, e crystal orbital Hamilton population (COHP) of Co from d-CoMpOH models and O from adsorbed OOH, f integrated COHP below Fermi level (iCOHP) and OOH adsorption energy (ΔGOOH) as a function of Co valance electron number, g volcano-type plot between limiting potential (UL) and OOH adsorption energy for 2e-ORR of d-CoMpOH, d-CoMp, s-Co and s-CoVac, and h Gibbs free energy diagram for 2e-ORR at 0.7 V.
