title: The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis.
abstract: Carbon nitride sheets are promising Pt replacement materials for cathode oxygen reduction catalysis. Using first principles calculations with a global optimization method, we search for the most stable structures of the monolayer carbon nitrides at various C:N ratios. The results show that the larger the ratio, the more energetically favorable the obtained structures, and the more preferably for the C, N atoms to assume sp(2) configurations. A volcano shape is revealed for the curve of the representative O2 adsorption energies on the sheets vs. the ratios. In the ratio range of 2.0-3.0, the sheets not only have lower formation energies than the stable graphitic-C3N4, but also can potentially catalyze the oxygen reduction as efficiently as Pt.
authors: School of Physics, Nankai University, Tianjin 300071, People's Republic of China.
authors: Yexin
authors: Y
authors: Feng
authors: Xiaolong
authors: X
authors: Yao
authors: Mei
authors: M
authors: Wang
authors: Zhenpeng
authors: Z
authors: Hu
authors: Xiaoguang
authors: X
authors: Luo
authors: Hui-Tian
authors: HT
authors: Wang
authors: Lixin
authors: L
authors: Zhang
mesh_terms: D002384:Catalysis; D004566:Electrodes; D015394:Molecular Structure; D009570:Nitriles / Q000737:chemistry*; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D009570:Nitriles; C011206:cyanogen; D010100:Oxygen