Theoretical Overpotential and Catalytic Pathways for Solar Fuel Applications
We want to undertake the study of dissociative chemisorption mechanisms of H2O on transition metal nanoalloys to analyze their high profile catalytic properties. We will systematically determine the pathways for such processes, which can be related to hydrogen production and sustainable energy demand. Unlike simple chemical reactions, the transformation pathways are complicated by structural relaxation and nucleation in solids. The paths will generally correspond to 'rare events' involving sequential or cooperative motion of many degrees of freedom. Sampling these rare events directly can lead us to predict the favored adsorption sites, pathways, chemical ordering, thermal stability, and reaction rates for such systems. In the future, these investigations may enable us to influence the reaction rates through rational design. The exploration of the effect of alloying on adsorption energies for different adsorbates will also be performed. Our investigations will mainly concentrate on Nickel and Cobalt Oxides and the nanoalloys that consist of 3d (Ti,-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition elements.