Luneau Lab

at Chalmers University of Technology in Gothenburg, Sweden

Predicting a dramatic decline in selectivity for catalytic esterification of alcohols due to van der Waals interactions.


Journal article


Christian Reece, M. Luneau, C. Friend, R. Madix
Angewandte Chemie, 2020

Semantic Scholar DOI PubMed
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APA   Click to copy
Reece, C., Luneau, M., Friend, C., & Madix, R. (2020). Predicting a dramatic decline in selectivity for catalytic esterification of alcohols due to van der Waals interactions. Angewandte Chemie.


Chicago/Turabian   Click to copy
Reece, Christian, M. Luneau, C. Friend, and R. Madix. “Predicting a Dramatic Decline in Selectivity for Catalytic Esterification of Alcohols Due to Van Der Waals Interactions.” Angewandte Chemie (2020).


MLA   Click to copy
Reece, Christian, et al. “Predicting a Dramatic Decline in Selectivity for Catalytic Esterification of Alcohols Due to Van Der Waals Interactions.” Angewandte Chemie, 2020.


BibTeX   Click to copy

@article{christian2020a,
  title = {Predicting a dramatic decline in selectivity for catalytic esterification of alcohols due to van der Waals interactions.},
  year = {2020},
  journal = {Angewandte Chemie},
  author = {Reece, Christian and Luneau, M. and Friend, C. and Madix, R.}
}

Abstract

Controlling the selectivity of catalytic reactions is a critical aspect of improving energy efficiency in the chemical industry; thus, predictive models are of key importance. Herein the performance of a heterogeneous, nanoporous Au catalyst is predicted for the complex catalytic self-coupling of the series of C 2 -C 4 alkyl alcohols, based solely on the known kinetics of the elementary steps of the catalytic cycle for methanol coupling, using scaling methods augmented by density functional theory. Notably, a sharp decrease in selectivity for ester formation with increasing molecular weight to favor the aldehyde due to van der Waals interactions of reaction intermediates with the surface was predicted and subsequently verified quantitatively by experiment. Further, the agreement between theory and experiment clearly demonstrates the efficacy of this approach for building a predictive model of catalytic behavior for a homologous set of reactants using a small set of experimental information.


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