Quantum-continuum simulation of underpotential deposition at electrified metal-solution interfaces

Stephen E. Weitzner, Ismaila Dabo

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can strongly underestimate the stability of underpotentially deposited metals. It has been shown recently that the consideration of co-adsorbed anions can deliver more reliable descriptions of underpotential deposition reactions; however, the influence of additional key environmental factors such as the electrification of the interface under applied voltage and the activities of the ions in solution have yet to be investigated. In this work, copper underpotential deposition on gold is studied under realistic electrochemical conditions using a quantum-continuum model of the electrochemical interface. We report here on the influence of surface electrification, concentration effects, and anion co-adsorption on the stability of the copper underpotential deposition layer on the gold (100) surface.

Original languageEnglish (US)
Article number1
Journalnpj Computational Materials
Volume3
Issue number1
DOIs
StatePublished - Dec 1 2017

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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