Nitrogen reactivity toward beryllium: surface reactions

Recent experiments with nitrogen as a seeding gas in fusion plasma devices together with the option of using beryllium as an armor material in the future ITER tokamak (International Thermonuclear Experimental Reactor) have raised new interest in the interactions of beryllium surfaces with nitrogen (atomic or molecular). The strong reactivity of nitrogen implies the formation of beryllium nitrite and, in conjunction with oxygen and other possible impurities, experimentalists have to consider the probability of generating various complex moieties such as imine, amine or oxyamine, and amide radicals. This chemistry would obviously dramatically perturb the plasma, and quantum investigations can be of great predictive help. Nitrogen adsorption on beryllium basal surfaces is investigated through quantum density functional theory. Different situations are examined: molecular or atomic nitrogen reactions; nitride radical adsorption or formation on surfaces; hydrogen retention on surfaces; combined nitrogen/oxygen reactivity and hydrogen retention. A tentative comparison with experiment is also proposed.