Mechanisms of the water-gas shift reaction catalyzed by ruthenium pentacarbonyl: A density functional theory study

Schulz H, Görling A, Hieringer W (2013)


Publication Type: Journal article, Original article

Publication year: 2013

Journal

Original Authors: Schulz H., Görling A., Hieringer W.

Publisher: American Chemical Society

Book Volume: 52

Pages Range: 4786-4794

Journal Issue: 9

DOI: 10.1021/ic301539q

Abstract

The mechanism of the water-gas shift reaction catalyzed by Ru(CO) is analyzed using density functional methods in solution within the conductor-like screening model. Four different mechanistic pathways have been considered. It turned out that the incorporation of solvent effects is very important for a reasonable comparison among the mechanistic alternatives. The explicit inclusion of a water solvent molecule significantly changes the barriers of those steps which involve proton transfer in the transition state. The corresponding barriers are either lowered or increased, depending on the structure of the corresponding cyclic transition states. The results show that protolysis steps become competitive due to solution effects. The formation of formic acid as an intermediate in another, alternative pathway is also found to be competitive. © 2013 American Chemical Society.

Authors with CRIS profile

Additional Organisation(s)

How to cite

APA:

Schulz, H., Görling, A., & Hieringer, W. (2013). Mechanisms of the water-gas shift reaction catalyzed by ruthenium pentacarbonyl: A density functional theory study. Inorganic Chemistry, 52(9), 4786-4794. https://dx.doi.org/10.1021/ic301539q

MLA:

Schulz, Hannes, Andreas Görling, and Wolfgang Hieringer. "Mechanisms of the water-gas shift reaction catalyzed by ruthenium pentacarbonyl: A density functional theory study." Inorganic Chemistry 52.9 (2013): 4786-4794.

BibTeX: Download