The active site of the industrially employed Cu/ZnO/Al2O3 catalyst for the conversion of syngas to methanol was investigated recently [1]. It was found that defects and step sites are responsible for both CO and CO2 hydrogenation due to the increase of binding of reaction intermediates and their hydrogenation barriers. Combined theoretical and experimental work found that the industrial catalyst comprised of Cu and ZnO allows for the fast conversion of CO2 to methanol while bare copper is superior at hydrogenating CO [2]. This analysis of Cu/ZnO/Al2O3 catalysts was extended towards other alloy compositions, theoretically investigating their ability to hydrogenate CO2 at low pressures. NiGa alloys were predicted by theory to exhibit catalytic properties close to or superior of those found for Cu/ZnO/Al2O3, a finding that was confirmed experimentally [3].   References[1]  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.[2]  F. Studt, M. Behrens, E. L. Kunkes, N. Thomas, S. Zander, A. Tarasov, J. Schumann, J. B. Varley, F. Abild-Pedersen, J. K. N�rskov, R. Schl�gl, submitted.[3]  F. Studt, I. Sharafutdinov, F. Abild-Pedersen, C. F. Elkj�r, J. S. Hummelsh�j, S. Dahl, I. Chorkendorff, J. K. N�rskov, Nature Chem. in press. DOI: 10.1038/NCHEM.1873

From fundamental understanding to catalyst design: CO and CO<sub>2</sub> hydrogenation

248th National Meeting (2014)

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From fundamental understanding to catalyst design: CO and CO2 hydrogenation

From fundamental understanding to catalyst design: CO and CO₂ hydrogenation