The interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (PAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N 2 is parallel to the PAH, with a distance of 3.2 Å, independent on shape and size of the investigated PAHs. An interaction energy of 10–17 kJ mol −1 , depending on PAH size, shape and adsorption position, is calculated using Møller–Plesset perturbation theory. A value of 17.7 kJ mol −1 is obtained by extrapolation to infinite graphene. Hence, N 2 is physisorbed 2–3 times stronger than H 2 on PAHs.
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Zhechkov et al. (2005) studied this question.