Ab initio study of the electrochemical H2SO4/Pt(111) interface

文献情報

出版日 2012-11-12

DOI 10.1039/C2CP43054A

インパクトファクター 3.676

著者

Aleix Comas-Vives, Jochen Bandlow, Timo Jacob

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要旨

The co-adsorption of H3O+ and/or H2O on SO42−/Pt(111) has been studied on the basis of DFT calculations. Several combinations of co-adsorbates have been considered in order to determine the most stable configuration. We find an adlayer of H3O+ coadsorbed with SO42−/Pt(111) having either none or one additional H2O molecule. When including the effects of an external electrode potential the nature of the adlayer is modified. This is also reflected in the behavior of the electrostatic potential normal to the surface, which should be directly comparable to future distance tunneling spectroscopy measurements.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.