The reactivity of CO on bimetallic Ni₃M clusters (M = Sc, Ti, V, Cr, Mn, Fe, Co, Cu, Rh, Ru, Ag, Pd and Pt) by density functional theory

Abstract

Surface C and O overlap with bimetallic clusters in σ, π and δ-type bonding; for example, C is a σ-donor at −15.23 eV and a π-donor at −9.29 eV, and O is a δ-acceptor at −7.76 eV in Ni3Fe clusters.

Facile CO bond cleavage on polynuclear vanadium nitride clusters V4N5−

“…The existence of specific bonding sites on catalysts is essential to trap reactant molecules in the initial interaction. The adsorption of CO on the metal surface, 12,24,[45][46][47] nanoparticles, 2,10,48 clusters, 33,34,[49][50][51] and single atoms dispersed on support 52 has been extensively investigated, and a diversity of CO adsorption has been discovered depending on the nature of metal sites. Understanding the electronic communication (s-donation or p-back donation) between CO and the active site is pivotal to dictate the direction of subsequent transformation.…”