Mechanism and kinetics of catalytic oxidation of CO to CO2 over Ptn+ and MPtn-1+,(M= Sn, Rh &Ru; n= 3, 4) clusters
Quantum chemical studies show the elementary effects of doping in the oxidation reaction of
CO over Pt n+ and MPt n-1+(M= Sn, Rh & Ru; n= 3, 4) clusters. We have utilized MN12-SX
screened-exchange (SX) hybrid functional in conjunction with def2TZVPP basis set to obtain
electronic structures and thermochemical properties of all species involved in the reaction. It
is found that the co-adsorptions of CO and O 2 on pure Pt 3+ and Pt 4+ clusters are less
exothermic, while doped SnPt 2+ and SnPt 3+ clusters show the most exothermic behavior …
CO over Pt n+ and MPt n-1+(M= Sn, Rh & Ru; n= 3, 4) clusters. We have utilized MN12-SX
screened-exchange (SX) hybrid functional in conjunction with def2TZVPP basis set to obtain
electronic structures and thermochemical properties of all species involved in the reaction. It
is found that the co-adsorptions of CO and O 2 on pure Pt 3+ and Pt 4+ clusters are less
exothermic, while doped SnPt 2+ and SnPt 3+ clusters show the most exothermic behavior …