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The interactions of simple and Al-, B-, N-, S-, P-, and Si-doped carbon nanotubes with three sulfur-containing molecules (H2S, SO2, and thiophene) were investigated to assess their adsorption potencies and sensor abilities. The DFT method was used to calculate the adsorption energies and natural bond orbitals parameters. In addition, population analyses were performed to calculate the energy gaps and reactivity parameters. The results showed an exothermic interaction of H2S, SO2, and thiophene with simple and doped carbon nanotubes, while the maximum negative adsorption energies belong to Al- and B-containing complexes. Furthermore, evaluation of second-order perturbation energies (obtained from natural bond orbitals calculations) confirmed that the highest energies were related to B- and Al-containing intramolecular interactions. The results revealed the favorability of adsorption of SO2 by nanotubes (B- and Al-doped carbon nanotubes, in particular) compared with the other examined adsorbates.

A DFT Study on the Interaction of Doped Carbon Nanotubes with H2S, SO2 and Thiophene