Processes at Metal?Solution Interfaces: Modeling and Simulation

N. LUQUE; W. SCHMICKLER; E. SANTOS; P. QUAINO

Molecular Modeling of Corrosion Processes: Scientific Development and Engineering Applications

Wiley

Año: 2014; p. 65 - 98

In this chapter, we focus on twoprocesses of relevance to corrosion, on which our own group has worked: surface mobility enhanced by an electric field or by co-adsorbed chlorine atoms, and hydrogen evolutionon pure metals and nanostructures. Although the methods by which we treat these processesare rather different, they have in common that they consist of a combination of several techniques:DFT, force fields, and kinetic Monte Carlo (KMC) for surface mobility and quantumstatistics and DFT for electron transfer and electrocatalysis. We believe that these methodscan also be applied to other, as yet little explored areas of corrosion research.