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Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics
Open accessAbstract
We develop a computationally efficient scheme to determine the potentials of zero charge (PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We calculate the PZC of Pt(111), Au(111), Pd(111) and Ag(111) at a good accuracy using this scheme. Moreover, we find that the interface dipole potentials are almost entirely caused by charge transfer from water to the surfaces, the magnitude of which depends on the bonding strength between water and the metals, while water orientation hardly contributes at the PZC conditions.
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Citations
Cited by
Li, P., Jiang, Y., Hu, Y., Men, Y., Liu, Y., Cai, W., & Chen, S. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00846-8 · Cited by 852
In situ probing electrified interfacial water structures at atomically flat surfaces
Li, C.-Y., Le, J.-B., Wang, Y.-H., Chen, S., Yang, Z.-L., Li, J.-F., Cheng, J., & Tian, Z.-Q. (2019) · Nature Materials · doi:10.1038/s41563-019-0356-x · Cited by 789
Self-citationTheoretical 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
Le, J.-B., Fan, Q.-Y., Li, J.-Q., & Cheng, J. (2020) · Science Advances · doi:10.1126/sciadv.abb1219 · Cited by 269
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Metadata
- Authors
- Le, J., Iannuzzi, M., Cuesta, A., & Cheng, J.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2017-07-05
- Volume
- 119
- Issue
- 1
- Pages
- 016801-016801
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2732430797
- Cited by
- 272
- References
- 0
- FWCI
- 3.63
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Le, J., Iannuzzi, M., Cuesta, A., & Cheng, J. (2017). Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics. Physical Review Letters. https://doi.org/10.1103/physrevlett.119.016801
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