Water formation on Pt and Pt-based alloys: A theoretical description of a catalytic reaction

In the past, the modeling of catalytic processes was limited by the size and complexity of the systems involved. However, the enormous progress in both computer power and theoretical methods has made computational modeling a valuable tool in increasing our knowledge of catalytic reactions on the atomic scale. While complex reactions can be studied by dividing the overall reaction into a series of steps calculable by quantum mechanics, the combination with methods appropriate for larger time and length scales enables the gap between these regimes to be bridged. This provides a more realistic modeling of the experimental system and allows important environmental effects such as solvation to be taken into account. In this Minireview we describe some of the main theoretical methodologies that are used to study catalytic properties and reactions on surfaces. Using these methods, we study the seemingly simple reaction of water formation out of hydrogen and oxygen on Pt and Pt/Ni alloy catalysts. To provide a more realistic description we also discuss the interesting effects determined by hydrating the system or using alloy nanoparticles rather than extended surfaces.