Modern Aspects of Electrochemistry 31: 115-179 (1997)

Molecular dynamics simulations in interfacial electrochemistry

Ilan Benjamin

Department of Chemistry, University of California, Santa Cruz, CA 95064

I. Introduction

II. The water/metal Interface

1. Preliminary Notes

2. Potential Energy Functions

3. Structure of Water at metal surfaces

4. Dynamics

5. Effect of External Electric Field

III. Ionic Adsorption and Solvation at the water/metal interface

1. Overview

2. Potential Energy Functions

3. Single Ion Adsorption at the Water/Metal Interface

4. Simulations of Electrolyte Solutions at the Water/Metal Interface

IV. Interfacial Electron Transfer Reactions

1. Preliminaries

2. Two-states models

3. Multi-states models

V. Processes at the Liquid/Liquid Interface

VI. Conclusions and Outlook

References