Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

Martin Andersson, Thomas Bligaard, Arkadii Kustov, K.E. Larsen, Jeffrey Philip Greeley, Tue Johannessen, Claus H. Christensen, Jens Kehlet Nørskov

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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.
Original languageEnglish
JournalJournal of Catalysis
Issue number2
Pages (from-to)501-506
Publication statusPublished - 2006

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