Ab initio density functional theory simulation and study on nitrogen doped at edge of carbon nanotubes as catalyst for oxygen reduction reaction (ORR).

摘要

We performed first-principles spin polarized density functional theory (DFT) calculations to simulate the nitrogen atoms doped at the first layer of carbon nanotubes (CNTs) for oxygen adsorption and reduction. CNTs have significant properties as catalyst in the fuel cell cathodes with nitrogen atoms doped at the fringe. The bulk of rhombic N/CNT system is investigated using the Vienna Ab-initio Simulation Package (VASP) with local-density approximation (LDA) method. We also study the effect of N/CNT system on oxygen molecule reduction. The improvement of computational efficiency and saving simulation time are also investigated by High performance Computing (HPC) resources.