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

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• 作者：Martin P. Andersson ; Thomas Bligaard ; Arkady Kustov ; Kasper E. Larsen ; Jeffrey Greeley ; Tue Johannessen ; Claus H. Christensen and Jens K. Nø ; rskov
• 关键词：Alloy ; Bimetallic ; Methanation ; Hydrogenation ; Fischer– ; Tropsch ; DFT ; Design ; Screening ; Optimization ; Pareto
• 刊名：Journal of Catalysis
• 出版年：2006
• 出版时间：25 April 2006
• 年：2006
• 卷：239
• 期：2
• 页码：501-506
• 全文大小：282 K

文摘

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 + 3H₂ → CH₄ + H₂O).