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Hybrid molecular dynamics and first-principles study on the work function of a Pt(111) electrode immersed in aqueous solution at room temperature
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-3282-0711
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 4, 045450- p.Article in journal (Refereed) Published
Abstract [en]

With a combined molecular dynamics simulation and first-principles calculations, we have investigated a metal surface immersed in aqueous solution at room temperature using a Pt(111) electrode as an example. With the inclusion of thermal average effects at room temperature, the calculated averaged work function is found to be in good agreement with the experimental measurements. The electron redistribution at the interface of the topmost Pt(111) slab layer and the first water layer plays an important role in controlling the work function. A broad distribution of calculated work functions caused by the thermal motions of the dipolar solvents is obtained from statistical sampling, which implies that the chemical reactivity of a metal electrode in aqueous solution is a dynamic property at least in the nanoscale. Such a microscopic understanding helps to understand the behavior of complex electrochemical double layers.

Place, publisher, year, edition, pages
2012. Vol. 86, no 4, 045450- p.
Keyword [en]
Brillouin-Zone Integrations, Oxygen Reduction, Metal-Surfaces, Water, Adsorption, Platinum, Spectroscopy, Potentials, Simulation, Interface
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-102352DOI: 10.1103/PhysRevB.86.045450ISI: 000306927900016Scopus ID: 2-s2.0-84864622003OAI: oai:DiVA.org:kth-102352DiVA: diva2:552395
Note

QC 20120914

Available from: 2012-09-14 Created: 2012-09-14 Last updated: 2017-12-07Bibliographically approved

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Duan, SaiLuo, Yi

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