CO2 chemisorption and dissociation on flat and stepped transitionmetal surfaces


报告题目:CO2 chemisorption and dissociation on flat and stepped transitionmetal surfaces








      As a promising and practical way to decrease CO2 emissions, the conversion of CO2 to value-added chemicals hasreceived significant recent attention. The activation of CO2 on catalyst surfaces might proceed via a chemisorptionstate with a bent CO2 configuration, in which substrate electrons are transferred into the antibondingorbital of the CO2 adsorbate. Based on density functional theory calculations, we present an extensive survey ofCO2 chemisorption and dissociation on flat and stepped surfaces of several transition metals. The binding energyof chemisorbed CO2 is closely correlated with the extent of electron transfer from the metal to CO2, as evidencedby a linear relationship found between the CO2 adsorption energy and its Bader charge. Transition state scaling(TSS)correlations between binding energies of transition states and binding energies of either initial or finalstates are found to exist for the dissociation of the chemisorbed CO2 on flat and stepped surfaces, which can beused to predict the efficacies of the catalysts. Our results show that defect sites at stepped surfaces have a stronginfluence on CO2 chemical activation and dissociation



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