Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials-Reference-Cited by-同舟云学术

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

Published:2019-01-28 Issue:4 Volume:150 Page:041706
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Melander Marko M.¹^ORCID,Kuisma Mikael J.¹,Christensen Thorbjørn Erik Køppen²^ORCID,Honkala Karoliina¹

Affiliation:

1. Nanoscience Center, Department of Chemistry, University of Jyväskylä, P.O. Box 35 (YN), FI-40014 Jyväskylä, Finland

2. Interdisciplinary Nanoscience Center (iNANO), Aarhus University, Gustav Wieds Vej 14 Building 1590, DK 8000 Aarhus C, Denmark

Funder

Alfred Kordelinin Säätiö

Academy of Finland

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5047829

Reference90 articles.

1. Electronic structure calculations on electrolyte–electrode interfaces: Successes and limitations

2. Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

3. Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations

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