Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

Letchworth-Weaver, Kendra; Arias, T. A.

doi:10.1103/physrevb.86.075140

Cited by 351Advanced Chemical Physics StudiesElectrostatics and Colloid InteractionsElectrocatalysts for Energy Conversion

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

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Letchworth-Weaver, Kendra, Arias, T. A.·2012·Physical Review B

DOI 10.1103/physrevb.86.075140

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Abstract

This work explores the use of joint density functional theory, an extension of density functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical systems. After reviewing the physics of the underlying fundamental electrochemical concepts, we identify the mapping between commonly measured electrochemical observables and microscopically computable quantities within an, in principle, exact theoretical framework. We then introduce a simple, computationally efficient approximate functional which we find to be quite successful in capturing a priori basic electrochemical phenomena, including the capacitive Stern and diffusive Gouy-Chapman regions in the electrochemical double layer, quantitative values for interfacial capacitance, and electrochemical potentials of zero charge for a series of metals. We explore surface charging with applied potential and are able to place our ab initio results directly on the scale associated with the standard hydrogen electrode (SHE). Finally, we provide explicit details for implementation within standard density functional theory software packages at negligible computational cost over standard calculations carried out within vacuum environments.

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Later studies revealed inaccuracies in calculating reaction energies in the vacuum approach resulting from the omission of electric field and solvation effects during the simulation.
“However, later studies revealed inaccuracies in calculating reaction energies in this approach.[34-37][38] resulting from the omission of electric field and solvation effects during the simulation.”
From Electrochemical CO 2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design (2019) · cites this paper as [35]

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Lischner, J., Letchworth‐Weaver, K., & Weaver (2010)
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Authors: Letchworth-Weaver, K., & Arias, T. A.
Affiliations: Cornell University (US)
ORCID: Arias, T. A.
Venue: Physical Review B
Publisher: American Physical Society (APS)
Published: 2012-08-22
Volume: 86
Issue: 7
ISSN: 1098-0121 (ISSN-L)
1550-235X
DOI: 10.1103/physrevb.86.075140
OpenAlex: W1989401460
Cited by: 351
References: 46
Citations by year: 2026: 20 · 2025: 30 · 2024: 33 · 2023: 37 · 2022: 30 · 2021: 36 · 2020: 25 · 2019: 29 · 2018: 28 · 2017: 24 · 2016: 22 · 2015: 20 · 2014: 10 · 2013: 7
FWCI: 6.12
Type: journal article
Language: en
Open access: green
arxiv.org
Licence: link.aps.org/licenses/aps-default-license (vor)
Locations: Physical Review B (publishedVersion)
arXiv (Cornell University) (submittedVersion)
arXiv (Cornell University)
Funders: U.S. Department of Energy (DESC0001086)
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Electrostatics and Colloid Interactions
Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
Keywords: electrode-electrolyte interface, electric double layer, interfacial capacitance, potential of zero charge, Stern layer, electrode potential, surface charging, standard hydrogen electrode, metals

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Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

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