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Implicit Solvation Methods for Catalysis at Electrified Interfaces

Implicit Solvation Methods for Catalysis at Electrified Interfaces Implicit solvation is an e ective, 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 nite solutes, implicit solvation techniques are now increasingly used in the context of rst-principles mod- eling 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 speci c challenges. Foremost this concerns the di culty to describe the entire double layer forming at the electri ed solid-liquid interface (SLI) within supercell sizes tractable arXiv:2108.02461v1 [physics.chem-ph] 5 Aug 2021 by commonly employed density-functional theory (DFT). We review liquid solvation methodology from this speci c application angle, highlighting in particular its use in the widespread ab initio thermodynamics approach to surface catalysis. Notably, im- plicit 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 crit- ical for continuing advances of this e ective methodology for the SLI context is http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Reviews Unpaywall

Implicit Solvation Methods for Catalysis at Electrified Interfaces

Implicit Solvation Methods for Catalysis at Electrified Interfaces

Chemical ReviewsDec 20, 2021

Abstract

Implicit solvation is an e ective, 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 nite solutes, implicit solvation techniques are now increasingly used in the context of rst-principles mod- eling 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 speci c challenges. Foremost this concerns the di culty to describe the entire double layer forming at the electri ed solid-liquid interface (SLI) within supercell sizes tractable arXiv:2108.02461v1 [physics.chem-ph] 5 Aug 2021 by commonly employed density-functional theory (DFT). We review liquid solvation methodology from this speci c application angle, highlighting in particular its use in the widespread ab initio thermodynamics approach to surface catalysis. Notably, im- plicit 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 crit- ical for continuing advances of this e ective methodology for the SLI context is

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Publisher
Unpaywall
ISSN
0009-2665
DOI
10.1021/acs.chemrev.1c00675
Publisher site
See Article on Publisher Site

Abstract

Implicit solvation is an e ective, 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 nite solutes, implicit solvation techniques are now increasingly used in the context of rst-principles mod- eling 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 speci c challenges. Foremost this concerns the di culty to describe the entire double layer forming at the electri ed solid-liquid interface (SLI) within supercell sizes tractable arXiv:2108.02461v1 [physics.chem-ph] 5 Aug 2021 by commonly employed density-functional theory (DFT). We review liquid solvation methodology from this speci c application angle, highlighting in particular its use in the widespread ab initio thermodynamics approach to surface catalysis. Notably, im- plicit 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 crit- ical for continuing advances of this e ective methodology for the SLI context is

Journal

Chemical ReviewsUnpaywall

Published: Dec 20, 2021

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