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 sp2 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.
The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis
Yexin Feng, Xiaolong Yao, Mei Wang, Zhenpeng Hu, Xiaoguang Luo, Hui-Tian Wang, Lixin Zhang; The atomic structures of carbon nitride sheets for cathode oxygen reduction catalysis. J. Chem. Phys. 28 April 2013; 138 (16): 164706. https://doi.org/10.1063/1.4802188
Download citation file: