Reduction of NO on chemically doped, metal-free graphene

Abstract

The dissociation of NO on metal-free graphene was studied using density functional theory (DFT). The effect of heteroatomic substitution of boron and nitrogen on the activity of the single vacancy was explored. While the doping did not affect the NO chemisorption barrier, it was found that the dissociation step (with a barrier height of 260 meV) was activated by B (reducing the barrier down to 4 meV) but deactivated by N (up to 2.42 eV). In addition to the nature of the dopant, the location of the heteroatom with respect to the single vacancy site had an even stronger influence on the reactivity of graphene, reducing the barrier for dissociation fourfold.