Seminars

Fri, 16 Feb 2018
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Dr. Eckhard Spohr

Theoretische Chemie/Universit├Ąt Duisburg-Essen

Molecular Dynamics Simulations of Solvation and Proton Transfer Processes at Electrified Interfaces

Friday, February 16, 2018
SSC P8445.2 @ 2:30 p.m.

Host: Dr. Michael Eikerling

Abstract

Solvation and desolvation phenomena at electrified interfaces play crucial roles in all electrochemical reactions. MD simulations and statistical mechanics provide the atomistic framework for studying the relevant processes involving proton transfer and discharge. Because of the computational effort necessary to study such interfacial systems at increasingly long time and length scales, judicious model-building is essential. In this presentation I will discuss aspects of our recent work on simulations of proton discharge from aqueous solutions on metal surfaces and on proton transfer on doped nanostructured oxide surfaces.