Proyecto asignado a través de la Red Española de Supercomputación [2].

The activity and selectivity of a heterogeneous catalyst can be substantially affected by the addition of a promoter. In this project, we aim to study the influence of K as a promoter for the WGS reaction and methanol synthesis in different Cu based catalyst. Our previous studies demonstrated that K plays an important role in water dissociation but it is unclear its influence in the whole catalytic cycle from a thermodynamic and kinetic points of view.