title: CO oxidation by BN-fullerene cage: effect of impurity on the chemical reactivity.
abstract: Using state of the art spin-polarized density functional theory it is found that a chemically inert (BN)(36) cluster can be activated by incorporating magnetic nanoparticles inside it. To illustrate this aspect we have calculated the geometries and electronic structure of Fe(BN)(36) and Fe(4)(BN)(36) clusters, which showed the appearance of gap states localized on the impurity atoms. The reaction of O(2) molecules with these clusters results in weak interaction and an elongation of the O-O bond. Further interaction of this complex species with an incoming CO molecule leads to the formation of CO(2). The reaction mechanism has been investigated via Langmuir-Hinshelwood and Elay-Rideal routes, and the minimum energy path calculations are performed using the elastic band method. These results have implications in designing novel materials based on metal nanoparticles for potential applications as industrial catalyst.
authors.affiliation: Chemistry Division, Bhabha Atomic Research Center, Trombay, Mumbai-85, India.
authors.forename: Sandeep
authors.initials: S
authors.lastname: Nigam
authors.forename: Chiranjib
authors.initials: C
authors.lastname: Majumder
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D002248:Carbon Monoxide / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D036103:Nanotechnology / Q000379:methods; D010316:Particle Size; D013499:Surface Properties
chemical_list: D001896:Boron Compounds; D046911:Macromolecular Substances; C017282:boron nitride; D002248:Carbon Monoxide