Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

9-2008

Journal or Book Title

Journal of Physical Chemistry B

Volume

112

Issue

40

First Page

12753

Last Page

12760

DOI

10.1021/jp8049729

Abstract

In order to properly describe reactions in heterogeneous catalyst systems, the reactants, solvent, and bulk effects of the surface must be taken into account. Embedded-cluster QM (quantum mechanics)/MM (molecular mechanics) methods can treat reactions on surfaces (the gas−surface interface), and the effective fragment potential method (EFP) can accurately treat the solvent effects on reactions (the gas−liquid interface). In order to create a QM/MM/EFP hybrid method for treatment of heterogeneous catalytic systems in the presence of a solvent (the liquid−surface interface), an EFP−MM interaction potential has been developed. Example calculations on small clusters of silica and water have been carried out.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry B 112 (2008): 12753, doi:10.1021/jp8049729. Copyright 2008 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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