title: h-BN monolayer on the Ni(111) surface: a potential catalyst for oxidation.
abstract: The hexagonal boron nitride (h-BN) is traditionally considered to be inert. In sharp contrast to the inert behavior of free-standing hexagonal boron nitride (h-BN), we propose the catalytic property of h-BN monolayer on Ni(111) substrate using first-principles density functional theory investigation. The interaction of O2 molecule with the h-BN/Ni(111) substrate results in nondissociative adsorption of the molecule along with elongation of the O-O bond. This can be considered as the activated state of the O2 molecule. Further interaction of this complex viz O2-h-BN/Ni(111) with an incoming CO molecule leads to the spontaneous formation of CO2. Interestingly, the CO adsorption on the h-BN/Ni(111) substrate was found to be unfavorable, thereby implying the oxidation of CO selectively through Eley-Rideal (ER) mechanism.
authors.affiliation: Department of Materials Science, Indian Association for the Cultivation of Science , Jadavpur, Kolkata 700032, India.
authors.forename: A H M Abdul
authors.initials: AH
authors.lastname: Wasey
authors.forename: Soubhik
authors.initials: S
authors.lastname: Chakrabarty
authors.forename: G P
authors.initials: GP
authors.lastname: Das
authors.forename: C
authors.initials: C
authors.lastname: Majumder