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CO And CO2 Hydrogenation To Methanol Calculated Using The BEEF-vdW Functional

Felix Studt, F. Abild-Pedersen, J. Varley, J. Nørskov
Published 2012 · Chemistry

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Hydrogenation of CO and CO2 to methanol on a stepped copper surface has been calculated using the BEEF-vdW functional and is compared to values derived with RPBE. It is found that the inclusion of vdW forces in the BEEF-vdW functional yields a better description of CO2 hydrogenation as compared to RPBE. These differences are significant for a qualitative description of the overall methanol synthesis kinetics and it is suggested that the selectivity with respect to CO and CO2 is only described correctly with BEEF-vdW.Graphical Abstract
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