1 Center for Nanoteknologi, Center, Technical University of Denmark2 Department of Physics, Technical University of Denmark3 Department of Chemistry, Technical University of Denmark4 Department of Chemical and Biochemical Engineering, Technical University of Denmark5 The Aerosol Laboratory, Department of Chemical and Biochemical Engineering, Technical University of Denmark6 Centre for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark7 unknown
Finding the solids that are the best catalysts for a given reaction is a daunting task due to the large number of combinations and structures of multicomponent Surfaces. In addition, it is not only the reaction rate that needs to be optimized: the selectivity. durability. and cost Must also be taken into account. Here we propose a computational screening approach and apply it to design a new metal alloy catalyst for the methanation reaction (CO+3H(2)-> CH4+H2O). (c) 2006 Elsevier Inc. All rights reserved.
Journal of Catalysis, 2006, Vol 239, Issue 2, p. 501-506