First Principles Simulations of Electrified Interfaces in Electrochemistry

Weitzner, Stephen E.; Dabo, Ismaila

doi:10.1002/9783527813599.ch25

First Principles Simulations of Electrified Interfaces in Electrochemistry

Other · 26 February 2021 · Heterogeneous Catalysts

DOI:https://doi.org/10.1002/9783527813599.ch25· OSTI ID:1779439

Weitzner, Stephen E. ^[1]; Dabo, Ismaila ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Pennsylvania State Univ., University Park, PA (United States)

We discuss some of the recent advances made in the first principles modeling of electrochemical catalysts. The key development is the ability to explicitly treat the effects of surface electrification due to electrochemical processes and applied voltages in a computationally efficient manner. The latter is achieved using a multiscale quantum-continuum approach that leverages an embedded polarizable continuum model to efficiently treat the electrolyte.

Research Organization:: Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0018646; AC52-07NA27344

OSTI ID:: 1779439

Journal Information:: Heterogeneous Catalysts, Journal Name: Heterogeneous Catalysts

Country of Publication:: United States

Language:: English

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