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 · Thu Feb 25 23:00:00 EST 2021 · Heterogeneous Catalysts

DOI:https://doi.org/10.1002/9783527813599.ch25· OSTI ID:1828536

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

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pennsylvania State University
Materials Research Inst., University Park, PA (United States)

This chapter discusses some of the recent advances made in the first principles modeling of electrochemical catalysts. It also discusses the key development, namely the ability to explicitly treat the effects of surface electrification due to electrochemical processes and applied voltages in a computationally efficient manner. The chapter introduces the thermodynamics and statistical mechanics of electrified metal-solution interfaces. It then discusses the structure of the electrode-electrolyte interface and the effects of applied voltages, followed by an overview of the first-principles model and a motivating example. The chapter also provides a brief summary of classical thermodynamics and describes the basics of thermodynamic detour. It considers the thermodynamics of macroscopic systems and introduces several useful fundamental relations. Here, the chapter also considers a system to exist in a certain macrostate, which is a particular thermodynamic state specified by a set of fixed properties such as constant particle number, constant volume, and constant temperature.

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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:: 1828536

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

Country of Publication:: United States

Language:: English

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