A new promising catalytic activity on blue phosphorene nitrogen-doped nanosheets for the ORR as cathode in nonaqueous Li-air batteries

摘要

The performance of pristine and nitrogen-doped blue phosphorus (blue P) as a catalytic material has been investigated as a promising cathode in Li-air batteries. Beside the oxygen reduction reaction (ORR) mechanism with ionic lithium on the blue P surface, it is also important to consider the nucleated mechanisms that underlie the ionic lithium and oxygen at the profile site in pristine and nitrogen-doped blue P, as revealed by density functional theory (DFT) calculations. It is observed that the novel catalytic activity of nitrogen-doped blue P for ORR by Li ionic (Li-ORR) forms, and the reaction trend is based on feasible mechanisms. The reduction of O-2 molecules with Li atoms on a 2D blue P surface enhances significantly its conductivity. Nitrogen-doped blue P is found to be more active than the pristine blue P surface. Such results affirm the tendency of all sorts of Li-ORR nucleation reactions to produce more stable Li4O4 or (Li2O2)(2) as final products. This can promote the understanding of ORR mechanisms on nitrogen-doped blue P catalysts. Meanwhile, the design and improvement of catalyst media promoted air cathodes for nonaqueous Li-air batteries should be considered as well.