Physical chemistry chemical physics : PCCP
Associative vs. dissociative binding of CO2 on M4 transition metal clusters.
Sherfi Sherif, Bala Aakash Velmurugan, Naeem Abbas, Muskanbanu Shaikh, Matthew A Addicoat
Published: 202610.1039/d5cp03419a
Abstract
Density functional theory calculations were performed to determine reaction paths for the reaction of CO2 with M4 transition metal clusters (M = Nb, Mo, Ru, Rh, Pd, Ag, Pt). Geometries incorporating associatively bound (CO2), partly dissociated (O +…
Preview only. Read the full abstract at the source