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

## TL;DR

This paper presents a quantum-continuum simulation approach to study underpotential deposition at electrified metal-solution interfaces, accounting for environmental factors like surface charge, ion activity, and co-adsorbed anions.

## Contribution

It introduces a quantum-continuum model that incorporates electrochemical conditions to better predict underpotential deposition phenomena.

## Key findings

- Surface electrification significantly affects copper deposition stability.
- Ion concentration influences the formation of the underpotentially deposited layer.
- Anion co-adsorption alters the stability and structure of the deposited metal layer.

## 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.