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Implicit Solvation Methods for Catalysis at Electrified Interfaces

Title data

Ringe, Stefan ; Hörmann, Nicolas G. ; Oberhofer, Harald ; Reuter, Karsten:
Implicit Solvation Methods for Catalysis at Electrified Interfaces.
In: Chemical Reviews. Vol. 122 (2022) Issue 12 . - pp. 10777-10820.
ISSN 0009-2665
DOI: https://doi.org/10.1021/acs.chemrev.1c00675

Abstract in another language

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite solutes, implicit solvation techniques are now increasingly used in the context of first-principles modeling of electrochemistry and electrocatalysis at extended (often metallic) electrodes. The prevalent ansatz to model the latter electrodes and the reactive surface chemistry at them through slabs in periodic boundary condition supercells brings its specific challenges. Foremost this concerns the difficulty of describing the entire double layer forming at the electrified solid–liquid interface (SLI) within supercell sizes tractable by commonly employed density functional theory (DFT). We review liquid solvation methodology from this specific application angle, highlighting in particular its use in the widespread ab initio thermodynamics approach to surface catalysis. Notably, implicit solvation can be employed to mimic a polarization of the electrode’s electronic density under the applied potential and the concomitant capacitive charging of the entire double layer beyond the limitations of the employed DFT supercell. Most critical for continuing advances of this effective methodology for the SLI context is the lack of pertinent (experimental or high-level theoretical) reference data needed for parametrization.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Electrolytes; Insulators; Liquids; Solvation; Solvents
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics VII - Computational Materials Design (BayBatt)
Research Institutions > Research Centres > Bayerisches Zentrum für Batterietechnik - BayBatt
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
500 Science > 540 Chemistry
Date Deposited: 07 Oct 2022 05:24
Last Modified: 07 Oct 2022 05:24
URI: https://eref.uni-bayreuth.de/id/eprint/72332