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Implicit Solvation Methods for Catalysis at Electrified Interfaces
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Title
Implicit Solvation Methods for Catalysis at Electrified Interfaces
DGIST Authors
Ringe, StefanHormann, Nicolas G.Oberhofer, HaraldReuter, Karsten
Issued Date
2022-06
Citation
Ringe, Stefan. (2022-06). Implicit Solvation Methods for Catalysis at Electrified Interfaces. doi: 10.1021/acs.chemrev.1c00675
Type
Article
Keywords
PARTIAL CHARGE-TRANSFERMETAL-WATER INTERFACEDENSITY-FUNCTIONAL THEORYINITIO MOLECULAR-DYNAMICSSCALED-PARTICLE THEORYMODELING TEMPERATURE DEPENDENCYPOLARIZABLE CONTINUUM MODELSINGLE-CRYSTAL ELECTRODESOXYGEN REDUCTION REACTIONSOLID-LIQUID INTERFACES
ISSN
0009-2665
Abstract
Implicit solvation is an effective, highly coarse-grained approach in atomicscale 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.
URI
http://hdl.handle.net/20.500.11750/16081
DOI
10.1021/acs.chemrev.1c00675
Publisher
American Chemical Society
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