title: Nitrogen-fixation catalyst based on graphene: every part counts.
abstract: The catalytic profile and function of each component of a molybdenum-graphene based catalyst (Mo/N-doped graphene) for nitrogen fixation, which combines the merits of these two components, is evaluated computationally. The Mo/N part acts as an active centre for N2 bond breaking and the graphene part works as an electron transmitter and electron reservoir.
authors.affiliation: State Key Laboratory of Urban Water Resource and Environment, Institute of Theoretical and Simulational Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin, 150080, P. R. China. tianwq@hit.edu.cn.
authors.forename: Yuan-Qi
authors.initials: YQ
authors.lastname: Le
authors.forename: Jia
authors.initials: J
authors.lastname: Gu
authors.forename: Wei Quan
authors.initials: WQ
authors.lastname: Tian
mesh_terms: D002384:Catalysis; D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D008982:Molybdenum / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D009586:Nitrogen Fixation; D011789:Quantum Theory
chemical_list: D006108:Graphite; D008982:Molybdenum; D009584:Nitrogen