Modeling hydrogen configurations on metals for the hydrogen evolution reaction.

GERMÁN JOSÉ SOLDANO; MARCELO MARISCAL

Congreso; XXII International Materials Research Congress.; 2013

One of the biggest challenges of mankind nowadays, is to cope the energetic demand with energy sources that are both cheap and clean. A very promising solution to this problem are the metal-based catalyst for hydrogen evolution reaction (HER). It involves three elementary reactions: Volmer, Tafel, Heyrovsky. In order to design the ultimate catalyst, it is fundamental to understand the mechanism of such reactions at the atomic level. In spite of being intensively studied, some question regarding the HER are still unsolved, such as: How does the occupation of adsorption sites change during the reaction? Up to date there is no experimental technique that can answer this question. Fortunately, theory can. In this work, we present a model based on Kinetic Monte Carlo (KMC) that considers hydrogen adsorption, desorption, and diffusion on 111 and 100 surfaces.