Methanol is among the top ten petrochemicals produced in the world and has been discussed as a transportation fuel in a methanol-based economy. Industrially, methanol is produced from synthesis gas, a mixture of CO, CO2 and H2, at 230-280 �C and 50-120 bar employing a Cu/ZnO/Al2O3 catalyst. Despite several decades of research, there are still a number of open questions regarding the reaction mechanism and the nature of the active site.[1] The active site of the industrial Cu/ZnO/Al2O3 catalyst was identified recently[2] and we investigated the reaction mechanism of both, CO and CO2 hydrogenation on different models for copper catalysts using density functional theory calculations. In combination with microkinetic modeling the kinetics of CO and CO2 hydrogenation could be described and we were able to shed some light on some of the open questions of methanol synthesis. We extended the analysis over a range of different transition metals and were able to simplify adsorption and transition state energies using scaling relations between different adsorbates on surfaces. This enabled us to describe CO and CO2 hydrogenation using simple descriptors and allowed for the construction of activity volcanos for these two hydrogenation processes.[3,4]    [1]    J. B. Hansen, P. E. H. Nielsen, in: Handbook of heterogeneous catalysis (eds G. Ertl, H. K�zinger, F. Sch�th) (2008), Wiley VCH, Weinheim.[2]    M. Behrens, F. Studt, I. Kasatkin, S. K�hl, M. H�vecker, F. Abild-Pedersen, S. Zander, F. Girgsdies, P. Kurr, B. L. Kniep, M. Tovar, R. W. Fischer, J. K. N�rskov, R. Schl�gl, Science 336  (2012) 893.[3]    F. Studt, F. Abild-Pedersen, Q.Wu, A. D. Jensen, B. Temel, J. D. Grunwaldt, J. K. N�rskov, J. Catal. 293  (2012) 51.[4]    F. Studt, I. Sharafutdinov, F. Abild-Pedersen, C. F. Elkj�r, J. S. Hummeslh�j, S. Dahl, I. Chorkendorff, J. K. N�rskov, submitted.

CO and CO<sub>2</sub> hydrogenation to methanol: Insights from theory

247th National Meeting (2014)

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CO and CO2 hydrogenation to methanol: Insights from theory

CO and CO₂ hydrogenation to methanol: Insights from theory