title: A theoretical study of the interaction of hydrogen and oxygen with palladium or gold adsorbed on pyridine-like nitrogen-doped graphene.
abstract: The interaction of H2 and O2 molecules in the presence of nitrogen-doped graphene decorated with either a palladium or gold atom was investigated by using density functional theory. It was found that two hydrogen molecules were adsorbed on the palladium atom. The interaction of these adsorbed hydrogen molecules with two oxygen molecules generates two hydrogen peroxide molecules first through a Eley-Rideal mechanism and then through a Langmuir-Hinshelwood mechanism. The barrier energies for this reaction were small; therefore, we expect that this process may occur spontaneously at room temperature. In the case of gold, a single hydrogen molecule is adsorbed and dissociated on the metal atom. The interaction of the dissociated hydrogen molecule on the surface with one oxygen molecule generates a water molecule. The competitive adsorption between oxygen and hydrogen molecules slightly favors oxygen adsorption.
authors.affiliation: Dept. Materia condensada y criogenia Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, C.P. 04510, México, D. F. (Mexico); Dept. Biotecnología, Escuela Superior de Apan, Universidad Autónoma del Estado de Hidalgo, Carretera Apan-Calpulalpan, Km.8. Chimalpa Tlalayote s/n, Colonia Chimalpa, Apan, Hgo., México. C.P. 43900 (Mexico). kovoldedu@yahoo.com.mx.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Rangel
authors.forename: Luis Fernando
authors.initials: LF
authors.lastname: Magana
authors.forename: Luis Enrique
authors.initials: LE
authors.lastname: Sansores
mesh_terms: D000327:Adsorption; D006046:Gold / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry; D013499:Surface Properties
chemical_list: D011725:Pyridines; D010165:Palladium; D006046:Gold; D006108:Graphite; D006859:Hydrogen; D009584:Nitrogen; C023666:pyridine; D010100:Oxygen
keywords: adsorption; density functional calculations; gold; graphene; palladium