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Abstract
We performed quantum dynamics calculations using previously obtained potential energy surfaces (PESs) for the dissociative adsorption of hydrogen molecule incident on a Mg(0001), Ti(0001), and La(0001) surface. Based on the sticking probability plots we obtained as functions of the incidence H 2 beam energy, La is the best material for hydrogen storage, followed by Ti, and then by Mg. This is due to the absence of an activation barrier in the H 2 /La(0001) system. Both H 2 /Ti(0001) and H 2 /Mg(0001) systems have activation barriers, but the H 2 /Ti(0001) system has a very small activation barrier far from the curved region of the reaction path, while the H 2 /Mg(0001) system has a high activation barrier close to the curved region along the reaction path. Our results also indicate that the sticking probability has some dependence on the vibrational state of the impending H 2 molecule for the Mg, Ti and La surfaces. The degree of dependence still varies in each metal. Vibrational effect is most observed w...
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