This article describes the use of DFT calculations on multiple catalytic surfaces to obtain a specified "descriptor," a calculated value that can serve as an indicator of catalytic activity. Simulated surfaces that show promise for catalytic activity and reasonable cost then lead to targeted experiments. This article describes both the computational methods and the experimental validation leading to an optimized catalytic surface for the methanation reaction.

Citation: M. P. Andersson, T. Bligaard, A. Kustov, K. E. Larsen, J. Greeley, T. Johannessen, C. H. Christensen, and J. K. Nørskov, "Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts", Journal of Catalysis, 239, 2006, pp. 501-506.

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