title: Theoretical Studies of Oxygen Reactivity of Free-Standing and Supported Boron-Doped Graphene.
abstract: Graphene inertness towards chemical reactivity can be considered as an accepted postulate by the research community. This limit has been recently overcome by chemically and physically modifying graphene through non-metal doping or interfacing with acceptor/donor materials (metals or semiconductors). As a result, outstanding performances as catalytic, electrocatalytic, and photocatalytic material have been observed. In this critical Review we report computational work performed, by our group, on the reactivity of free-standing, metal- and semiconductor-supported B-doped graphene towards oxygen, which is at the basis of extremely important energy-related chemical processes, such as the oxygen reduction reaction. It appears that a combination of doping and interfacing approaches for the activation of graphene can open unconventional and unprecedented reaction paths, thus boosting the potential of modified graphene in many chemical applications.
authors.affiliation: Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 55, 20125, Milano, Italy. cristiana.divalentin@mater.unimib.it.
authors.forename: Cristiana
authors.initials: C
authors.lastname: Di Valentin
authors.affiliation: Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 55, 20125, Milano, Italy.
authors.forename: Lara
authors.initials: L
authors.lastname: Ferrighi
authors.affiliation: Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 55, 20125, Milano, Italy.
authors.forename: Gianluca
authors.initials: G
authors.lastname: Fazio
mesh_terms: D001895:Boron / Q000737:chemistry*; D002384:Catalysis; D004563:Electrochemistry; D006108:Graphite / Q000737:chemistry*; D008958:Models, Molecular; D010100:Oxygen / Q000737:chemistry*
chemical_list: D006108:Graphite; D001895:Boron; D010100:Oxygen
keywords: boron; density functional theory; graphene; metal interfaces; oxygen reactivity