Theoretical study of oxygen adsorption on boron-doped graphite

Density functional calculations are used to study the adsorption of O atoms and O2 molecules on boron-doped graphite models. The presence of substitutional boron increases the binding energy with atomic oxygen. rmation of strong B–O bonds makes the structure of the small clusters obviously distorted. In contrast, the O2 molecule is found to only slightly physisorbs and very little charge transfer occurs. The theoretical results are compared to existing experimental ones.