Theoretical studies on B, N, P, S, and Si doped fullerenes toward H2S sensing and adsorption

Abstract

Abstract Computational methods in materials design can lead to significant progresses toward optimization of novel responsive adsorbents and sensors. In this regard, in current research for the first time, Density Functional Theory (DFT) method has been utilized to tune the properties of C60 fullerene for better adsorptive and detection capability. The DFT calculations were performed on various types of C60, where, to enhance the end properties of the C60 various dopants were imbedded in its structure. The effects of different dopants including B, N, P, S and Si on adsorptive and sensing capability of the C60 were elucidated. Regarding the effect of Nitrogen, it was found that pyrrolic and pyridinic nitrogen can enhance the adsorption energy of C60 considerably. The other dopants could also improve the interaction energy of C60, where, the highest adsorption energy was obtained for B-doped C60 (−32.2973 kj/mol) followed by pyrrolic nitrogen (−17.4745 kj/mol), Si-doped C60 (−10.6411), S-doped C60 (−9.3903 kj/mol) and P-doped C60 (−8.1723 kj/mol). The sensing capability of the proposed structures was evaluated in terms of variation of band gap energy after adding H2 S molecule in which the pyridinic oxide nitrogen in C60 had the highest electrical response to presence of H 2S. Moreover, Natural Bond Orbital (NBO) analysis was performed and then stabilization energies, electron occupation at each bond and hybridization character around each atom were evaluated. Consequently, appropriate synthesis methods can be used to prepare the doped-C60 materials as effective H2S adsorbents and sensors.