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Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation

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Abstract

In this study, density functional theory calculations were carried out to investigate the adsorption of NH3 gas on the pristine and B- and Al-doped hexa-peri-hexabenzocoronenes (HBCs). The results indicated that the adsorption of NH3 molecule on pristine HBC is quite weak, while both B- and Al-doped HBCs can strongly adsorb NH3 molecule. The significant increase in band gap was observed in the B-doped HBCs, which confirms the high sensitivity of the B-doped HBCs towards NH3 molecule. Also, our calculations show that pristine HBC cannot detect the presence of NH3 gas. The nature of interactions was characterized by the non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses. Based on the overall results, B-doped HBCs are promising candidates for sensing ammonia molecules.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Imam Hossein University, Tehran, Iran

    Nabi Javadi

  2. Young Researchers and Elite Club, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Morteza Vatanparast

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  1. Nabi Javadi
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  2. Morteza Vatanparast
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Correspondence to Morteza Vatanparast.

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Javadi, N., Vatanparast, M. Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation. Struct Chem 29, 929–935 (2018). https://doi.org/10.1007/s11224-018-1076-6

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