Адсорбция молекулы водорода на поверхность (0001) альфа-циркония: расчеты из первых принципов

Abstract

The results of the first-principle calculations of the adsorption process of hydrogen molecules on the (0001) zirconium surface are presented. The first-principles simulation of adsorbing hydrogen molecules on the zirconium surface allows studying the features of the interaction of the zirconium surface with hydrogen molecule. The energy of various states of hydrogen molecules on the zirconium surface were calculated in dependence of the distance. It was shown that at distances of less than 4.5 Å hydrogen molecules are oriented parallel to the zirconium surface, and at distances of more than 4.5 Å they are oriented perpendicular to the surface.