Journal
JOURNAL OF CATALYSIS
Volume 239, Issue 2, Pages 501-506Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2006.02.016
Keywords
alloy; bimetallic; methanation; hydrogenation; Fischer-Tropsch; DFT; design; screening optimization; pareto
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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.
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