First Principles Simulations of Electrified Interfaces in Electrochemistry

Stephen E. Weitzner, Ismaila Dabo

Research output: Chapter in Book/Report/Conference proceedingChapter


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. 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.

Original languageEnglish (US)
Title of host publicationHeterogeneous Catalysts
Subtitle of host publicationAdvanced Design, Characterization and Applications: Volume 1 and 2
Number of pages32
ISBN (Electronic)9783527813599
ISBN (Print)9783527344154
StatePublished - Jan 1 2021

All Science Journal Classification (ASJC) codes

  • General Engineering
  • General Materials Science


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