We reported the density functional theory investigations of the potentiality of platinum alloys with a transition metal PtX {1 1 1} (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.

我们报道了具有过渡金属PtX {1 1 1}（X = Mo，W）的铂合金催化二氢分子解离吸附反应的潜力的密度泛函理论研究。我们已经分析了电子密度，状态密度（DOS），Mulliken种群，吸附能以及吸附距离。我们的目的是描述催化反应的动力学，并查看二氢分子是否解离。还要确定上表面的吸附位置。最合适的二氢离解和吸附位点是顶部。与纯表面相比，铂合金具有显着的吸附和解离距离。此外，最重要的吸附能归因于钨合金，其次是钼合金，然后是纯铂。最初发出的假设是，在钼合金的情况下，最有利于二氢离解的构型是顶部位点。