The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
The electric double layer at metal-water interfaces revisited based on a charge polarization scheme
Abstract
The description of electrode-electrolyte interfaces is based on the concept of the formation of an electric double layer. This concept was derived from continuum theories extended by introducing point charge distributions. Based on ab initio molecular dynamics simulations, we analyze the electric double layer in an approach beyond the point charge scheme by instead assessing charge polarizations at electrochemical metal-water interfaces from first principles. We show that the atomic structure of water layers at room temperature leads to an oscillatory behavior of the averaged electrostatic potential. We address the relation between the polarization distribution at the interface and the extent of the electric double layer and subsequently derive the electrode potential from the charge polarization.
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Cites
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Letchworth-Weaver, K., & Arias, T. A. (2012) · Physical Review B · doi:10.1103/physrevb.86.075140 · Cited by 351
Cited by
Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer
Warburton, R. E., Soudackov, A. V., & Hammes-Schiffer, S. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00929 · Cited by 322
Ab Initio Simulations of Water/Metal Interfaces
Groß, A., & Sakong, S. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00679 · Cited by 303
Self-citationLe, J.-B., Fan, Q.-Y., Li, J.-Q., & Cheng, J. (2020) · Science Advances · doi:10.1126/sciadv.abb1219 · Cited by 269
Haryanto, A., Jung, K., Lee, C. W., & Kim, D.-W. (2024) · Journal of Energy Chemistry · doi:10.1016/j.jechem.2023.10.031 · Cited by 56
Metadata
- Authors
- Sakong, S., & Groß, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2018-08-28
- Volume
- 149
- Issue
- 8
- Pages
- 084705-084705
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2888850915
- Cited by
- 209
- References
- 5
- FWCI
- 13.00
- Type
- journal article
- Language
- en
- Open access
- closed
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- Sakong, S., & Groß, A. (2018). The electric double layer at metal-water interfaces revisited based on a charge polarization scheme. The Journal of Chemical Physics. https://doi.org/10.1063/1.5040056
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