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CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

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Abstract

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.

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Acknowledgments

Work supported by the U.S. Department of Energy under contract number DE-AC02-76SF00515.

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Authors and Affiliations

  1. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, 94025, USA

    Felix Studt, Frank Abild-Pedersen & Jens K. Nørskov

  2. Department of Chemical Engineering, Stanford University, Stanford, CA, 94305, USA

    Joel B. Varley & Jens K. Nørskov

Authors
  1. Felix Studt
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  2. Frank Abild-Pedersen
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  3. Joel B. Varley
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  4. Jens K. Nørskov
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Correspondence to Felix Studt.

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Studt, F., Abild-Pedersen, F., Varley, J.B. et al. CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional. Catal Lett 143, 71–73 (2013). https://doi.org/10.1007/s10562-012-0947-5

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  • DOI: https://doi.org/10.1007/s10562-012-0947-5

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