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

Loading next page...
 
/lp/elsevier/insight-into-the-reaction-mechanisms-of-methanol-on-ptru-pt-111-a-H0cGrcimaj
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

  • Tailoring the catalytic activity of electrodes with monolayer amounts of foreign metals
    Federico, C.V.; Koper, M.T.M.; Bandarenka, A.S.
  • Methanol electrooxidation on Pt particles dispersed into PANI/SWNT composite films
    Wu, G.; Li, L.; Li, J.H.; Xu, B.Q.
  • Preparation of PtNi hollow nanospheres for the electrocatalytic oxidation of methanol
    Zhou, X.W.; Zhang, R.H.; Zhou, Z.Y.; Sun, S.G.
  • Electro-oxidation of methanol and ethanol using PtRu/C, PtSn/C and PtSnRu/C electrocatalysts prepared by an alcohol-reduction process
    Neto, A.O.; Dias, R.R.; Tusi, M.; Linardi, M.; Spinace, E.V.
  • Activity of a novel titanium-supported bimetallic PtSn/Ti electrode for electrocatalytic oxidation of formic acid and methanol
    Yi, Q.F.; Zhang, J.J.; Chen, A.C.; Liu, X.P.; Xu, G.R.; Zhou, Z.H.
  • Effect of Co in the efficiency of the methanol electrooxidation reaction on carbon supported Pt
    Hernandez-Fernandez, P.; Montiel, M.; Ocon, P.; Fierro, J.L.G.; Wang, H.; Abruna, H.D.; Rojas, S.
  • Hollow PtCo nanospheres supported on multi-walled carbon nanotubes for methanol electrooxidation
    Guo, D.J.; Cui, S.K.
  • Analysis of the kinetics of methanol oxidation in a porous Pt–Ru anode
    Sun, Y.P.; Xing, L.; Scott, K.
  • A review of anode catalysis in the direct methanol fuel cell
    Liu, H.; Song, C.; Zhang, L.; Zhang, J.; Wang, H.; Wilkinson, D.P.
  • An all-electron numerical method for solving the local density functional for polyatomic molecules
    Delley, B.
  • From molecules to solids with the DMol3 approach
    Delley, B.
  • Pathways of methanol steam reforming on PdZn and comparison with Cu
    Lin, S.; Xie, D.Q.; Guo, H.
  • Reaction mechanism of methanol decomposition on Pt-based model catalysts: a theoretical study
    Niu, C.Y.; Jiao, J.; Xing, B.; Wang, G.C.; Bu, X.H.
  • Kinetic analysis of carbon monoxide and methanol oxidation on high performance carbon-supported Pt–Ru electrocatalyst for direct methanol fuel cells
    Palenzuela, A.V.; Centellas, F.; Garrido, J.A.; Arias, C.; Rodríguez, R.M.; Brillas, E.; Cabot, P.L.

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off