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Linear Energy Relations and the Computational Design of Selective Hydrogenation/Dehydrogenation Catalysts†
†
The author thanks Prof. G. A. Somorjai and his group at U.C. Berkeley for kind hospitality. The Center for Atomic-scale Materials Design is funded by the Lundbeck Foundation.
Graphical Abstract
Mind over matter: Electronic structure calculations have been used to establish linear energy relations for chemical reactions on solid surfaces which aid in the design of new catalytic materials. Newly discovered accurate linear relations for the hydrogenation of organic molecules on transition metals suggest that the computational design of selective hydrogenation catalysts for complex reactions may soon be feasible.
