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.
Andersson, M., Bligaard, T., Kustov, A., Larsen, K. E., Greeley, J. P., Johannessen, T., Christensen, C. H., & Nørskov, J. K. (2006). Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts. Journal of Catalysis, 239(2), 501-506. https://doi.org/10.1016/j.jcat.2006.02.016