Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions

Physical Chemistry Chemical Physics : PCCP
José R B GomesJosé L C Fajín

Abstract

Heterogeneously catalyzed reactions take place at the catalyst surface where, depending on the conditions and process, the reacting molecules are either in the gas or liquid phase. In the latter case, computational heterogeneous catalysis studies usually neglect solvent effects. In this work, we systematically analyze how the electrostatic contribution to solvent effects influences the atomic structure of the reactants and products as well as the adsorption, activation, and reaction energy for the dissociation of water on several planar and stepped transition metal surfaces. The solvent effects were accounted for through an implicit model that describes the effect of electrostatics, cavitation, and dispersion on the interaction between the solute and solvent. The present study shows that the activation energy barriers are only slightly influenced by the inclusion of the electrostatic solvent effects accounted for in a continuum solvent approach, whereas the adsorption energies of the reactants or products are significantly affected. Encouragingly, the linear equations corresponding to the Brønsted-Evans-Polanyi relationships (BEPs), relating the activation energies for the dissociation reaction with a suitable descriptor, e.g. ...Continue Reading

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Feb 20, 2014·The Journal of Physical Chemistry. a·José L C FajínJosé R B Gomes
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Dec 12, 2018·Physical Chemistry Chemical Physics : PCCP·Benjamin SchweitzerCarine Michel

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Citations

Jul 24, 2021·Physical Chemistry Chemical Physics : PCCP·Yuhan Mei, N Aaron Deskins

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Software Mentioned

TPSS
VASP

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