Dissociation and Diffusion of Hydrogen on the Mg(0001) Surface: Catalytic Effect of V and Ni Double Substitution

• Published in: Journal of physical chemistry. C Vol. 113; no. 24; pp. 10574 - 10579
• Main Authors: Banerjee, S, Pillai, C. G. S, Majumder, C
• Format: Journal Article
• Language: English
• Published: American Chemical Society 18.06.2009
• Subjects: C: Surfaces, Interfaces, Catalysis

To understand the effect of impurity concentration in hydrogen dissociation and diffusion, an extensive first-principles investigation has been performed over doubly substituted Mg surface and the findings have been compared to those of single substitution. The calculations have been carried out usi...