On the Generality of Molecular Volcano Plots
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DOI: 10.1002/cctc.201701709
Abstract: In homogeneous catalysis, the structure and electronic configuration of the active catalysts can vary significantly. Changes in ligation, oxidation, and spin states have the potential to influence the catalytic cycle energetics strongly that, to a… read more here.
Keywords: structure electronic; molecular volcano; volcano; generality molecular ... See more keywords
Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions
Sign Up to like & getrecommendations! Published in 2024 at "ACS Catalysis"
DOI: 10.1021/acscatal.4c01175
Abstract: Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to… read more here.
Keywords: microkinetic molecular; volcano plots; selectivity; volcano ... See more keywords