Mitrushchenkov, Alexandre Zanchet, Andreas W. The Journal of Physical Chemistry C 2021, 125 Ab Initio Study of the C–O Bond Dissociation in CO2 Reduction by Redox and Carboxyl Routes on 3d Transition Metal Systems. The Journal of Physical Chemistry C 2022, 126 Interpreting the Operando X-ray Absorption Near-Edge Structure of Supported Cu and CuPd Clusters in Conditions of Oxidative Dehydrogenation of Propane: Dynamic Changes in Composition and Size. Patricia Poths, Geng Sun, Philippe Sautet, Anastassia N.This article is cited by 102 publications. Density functional theory calculations predict that the activities of the gas-phase Cu clusters increase as the cluster size decreases however, the stronger charge transfer interaction with Al 2O 3 support for Cu 3 than for Cu 4 leads to remarkably reduced binding strength between the adsorbed intermediates and supported Cu 3, which subsequently results in a less favorable energetic pathway to transform carbon dioxide to methanol. With only one atom less than Cu 4, Cu 3 showed less than 50% activity. The catalytic activity for methanol synthesis is found to strongly vary as a function of the cluster size the Cu 4/Al 2O 3 catalyst shows the highest turnover rate for CH 3OH production. A systematic study of size and support effects was carried out for CO 2 hydrogenation at atmospheric pressure using a combination of in situ grazing incidence X-ray absorption spectroscopy, catalytic activity measurement, and first-principles calculations. Size-selected Cu n catalysts ( n = 3, 4, 20) were synthesized on Al 2O 3 thin films using mass-selected cluster deposition.
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