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Communication: Computing the Helmholtz capacitance of charged insulator-electrolyte interfaces from the supercell polarization
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2018 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 149, no 3, article id 031103Article in journal (Refereed) Published
Abstract [en]

Supercell modeling of an electrical double layer (EDL) at electrified solid-electrolyte interfaces is a challenge. The net polarization of EDLs arising from the fixed chemical composition setup leads to uncompensated EDLs under periodic boundary condition and convolutes the calculation of the Helmholtz capacitance [C. Zhang and M. Sprik, Phys. Rev. B 94, 245309 (2016)]. Here we provide a new formula based on the supercell polarization at zero electric field [C. Zhang and M. Sprik, Phys. Rev. B 94, 245309 (2016)]. Here we provide a new formula based on the supercell polarization at zero electric field (E ) over bar= 0 (i.e., standard Ewald boundary condition) to calculate the Helmholtz capacitance of charged insulator-electrolyte interfaces and validate it using atomistic simulations. Results are shown to be independent of the supercell size. This formula gives a shortcut to compute the Helmholtz capacitance without locating the zero net charge state of EDL and applies directly to any standard molecular dynamics code where the electrostatic interactions are treated by the Ewald summation or its variants.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2018. Vol. 149, no 3, article id 031103
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-361682DOI: 10.1063/1.5038639ISI: 000439428400004PubMedID: 30037260OAI: oai:DiVA.org:uu-361682DiVA, id: diva2:1253589
Available from: 2018-10-05 Created: 2018-10-05 Last updated: 2018-10-05Bibliographically approved

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Zhang, Chao

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