On the Generality of Molecular Volcano Plots

In homogeneous catalysis, the structure and electronic config-uration of the active catalysts can vary significantly. Changes inligation, oxidation, and spin states have the potential to influ-ence the catalytic cycle energet ics strongly that, to a largedegree, dictate the catalytic performance. With the increaseduse of computational screening strategies aimed towards theidentification of new catalysts, ambiguity surrounding struc-ture/electronic configurations can be problematic, as it is un-clear which species should be computed to determine a cata-lyst’s properties. Here, we show that a single volcano plot con-structed from linear free energy scaling relationships is able toaccount for variations in ligation, oxidation, and spin state.These linear scaling relationships can also be used to predictthe free energies associated with a specific structure and elec-tronic configuration of a catalyst based on a single descriptor.As a result, a single volca no plot can be used to screenprospective new catalysts rapidly.

Published in:
ChemCatChem, 10, 1-7

 Record created 2017-11-24, last modified 2018-03-08

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