Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Thermal effects on electronic properties of CO/Pt(111) in water
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-3282-0711
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0003-0007-0394
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
Visa övriga samt affilieringar
2013 (Engelska)Ingår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, nr 32, s. 13619-13627Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Structure and adsorption energy of carbon monoxide molecules adsorbed on the Pt(111) surfaces with various CO coverages in water as well as work function of the whole systems at room temperature of 298 K were studied by means of a hybrid method that combines classical molecular dynamics and density functional theory. We found that when the coverage of CO is around half monolayer, i.e. 50%, there is no obvious peak of the oxygen density profile appearing in the first water layer. This result reveals that, in this case, the external force applied to water molecules from the CO/Pt(111) surface almost vanishes as a result of the competitive adsorption between CO and water molecules on the Pt(111) surface. This coverage is also the critical point of the wetting/non-wetting conditions for the CO/Pt(111) surface. Averaged work function and adsorption energy from current simulations are consistent with those of previous studies, which show that thermal average is required for direct comparisons between theoretical predictions and experimental measurements. Meanwhile, the statistical behaviors of work function and adsorption energy at room temperature have also been calculated. The standard errors of the calculated work function for the water-CO/Pt(111) interfaces are around 0.6 eV at all CO coverages, while the standard error decreases from 1.29 to 0.05 eV as the CO coverage increases from 4% to 100% for the calculated adsorption energy. Moreover, the critical points for these electronic properties are the same as those for the wetting/non-wetting conditions. These findings provide a better understanding about the interfacial structure under specific adsorption conditions, which can have important applications on the structure of electric double layers and therefore offer a useful perspective for the design of the electrochemical catalysts.

Ort, förlag, år, upplaga, sidor
2013. Vol. 15, nr 32, s. 13619-13627
Nyckelord [en]
Brillouin-Zone Integrations, Density-Functional Theory, Co Adsorption, Oxygen Reduction, Pt(111) Surface, Formic-Acid, Coadsorption, Spectroscopy, Oxidation, Mechanism
Nationell ämneskategori
Fysik Kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-127442DOI: 10.1039/c3cp51545aISI: 000322401600040Scopus ID: 2-s2.0-84884181242OAI: oai:DiVA.org:kth-127442DiVA, id: diva2:644340
Anmärkning

QC 20130830

Tillgänglig från: 2013-08-30 Skapad: 2013-08-30 Senast uppdaterad: 2017-12-06Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextScopus

Personposter BETA

Duan, SaiLuo, Yi

Sök vidare i DiVA

Av författaren/redaktören
Duan, SaiLuo, YiHermansson, Kersti
Av organisationen
Teoretisk kemi och biologi
I samma tidskrift
Physical Chemistry, Chemical Physics - PCCP
FysikKemi

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 69 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf