Dihydrogen molecule adsorption with the platinum alloys based on transition metal PtX {1 1 1} (X = Mo, W) surface for catalysis purpose: Density functional theory

Abstract

We reported the density functional theory investigations of the potentiality of platinum alloys with a transition metal PtX {111} (X = Mo, W) to catalyze the dissociative adsorption reaction of the dihydrogen molecule. We have analyzed the electron density, the density of state (DOS), the Mulliken population, the adsorption energy as well as the adsorption distance. Our aim was to describe the kinetic of the catalysis reactions and see if there is dissociation of the dihyrogen molecule. Also determine the adsorption site position on the upper surface. The most suitable site for dissociation and adsorption of the dihydrogen is the top site. The platinum alloy achieves a significant adsorption and dissociation distance compared to the pure surface. In addition, the most important adsorption energy is attributed to the tungsten alloy, followed by molybdenum alloy and then pure platinum. The initial emitted hypothesis is that the best configuration that favors the dissociation of dihydrogen is the top site in the case of the molybdenum alloy.