Graphyne nanotubes as electrocatalysts for oxygen reduction reaction: the effect of doping elements on the catalytic mechanisms

摘要: The detailed density functional theory (DFT) calculations have been carried out to study the oxygen reduction reaction (ORR) activity and mechanism on doped single-walled γ-graphyne nanotubes (GNTs). Four of most commonly used doping elements, N, B, P, S atoms, were investigate effects. calculated results indicate that GNTs with different elements could lead ORR catalytic mechanisms. catalyzed by both N- B-GNTs is initiated end-on adsorption O2 completed via an O–H2O dissociation mechanism, while P-GNT bridge mechanism. predicted performance GNT would decrease in sequence N-GNT > B-GNT S-GNT, based analysis energies species landscapes pathways. Electronic structure shows high directly related suitable HOMO levels HOMO–LUMO energy gaps.