Insight into the Reaction Mechanisms of Methanol on PtRu/Pt(111): A Density Functional Study

Insight into the Reaction Mechanisms of Methanol on PtRu/Pt(111): A Density Functional Study Article history: Periodic DFT calculations have been performed to systematically investigate the mechanisms of methanol Received 8 July 2015 decomposition and oxidation on the PtRu/Pt(111) surface. Geometries and energies for the primary Received in revised form 21 October 2015 species involved are analyzed and the reaction network has been mapped out. The calculation shows Accepted 10 November 2015 that among three initial C H, O H, and C O bond scissions of methanol, the O H bond scission is Available online 1 December 2015 found to be the most favorable and bears a lower energy barrier than the desorption of methanol. The decomposition of CH O occurs via the path CH O → CH O → CHO → CO with the limiting step of the first 3 3 2 Keywords: dehydrogenation. Although the oxidation of CO is hindered by a high barrier, the CHO oxidation to CHOOH Reaction mechanism could occur facilely. Further decomposition of formic acid to CO and/or CO could occur via four possible Methanol oxidation pathways, that is, initial C H, O H, and C O bond activations as well as simultaneous activation of C H PtRu alloy and C O bonds, where the first pathway, http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

Insight into the Reaction Mechanisms of Methanol on PtRu/Pt(111): A Density Functional Study

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Publisher
Elsevier
Copyright
Copyright © 2015 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2015.11.104
Publisher site
See Article on Publisher Site

Abstract

Article history: Periodic DFT calculations have been performed to systematically investigate the mechanisms of methanol Received 8 July 2015 decomposition and oxidation on the PtRu/Pt(111) surface. Geometries and energies for the primary Received in revised form 21 October 2015 species involved are analyzed and the reaction network has been mapped out. The calculation shows Accepted 10 November 2015 that among three initial C H, O H, and C O bond scissions of methanol, the O H bond scission is Available online 1 December 2015 found to be the most favorable and bears a lower energy barrier than the desorption of methanol. The decomposition of CH O occurs via the path CH O → CH O → CHO → CO with the limiting step of the first 3 3 2 Keywords: dehydrogenation. Although the oxidation of CO is hindered by a high barrier, the CHO oxidation to CHOOH Reaction mechanism could occur facilely. Further decomposition of formic acid to CO and/or CO could occur via four possible Methanol oxidation pathways, that is, initial C H, O H, and C O bond activations as well as simultaneous activation of C H PtRu alloy and C O bonds, where the first pathway,

Journal

Applied Surface ScienceElsevier

Published: Apr 30, 2016

References

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