The First-Principles investigation of sensing and removal applications of nitrobenzene using pristine and Sc decorated B9N9 nanoring

Abstract

Nitrobenzene (NB), an aromatic organic compound widely used in various industries, has several environmental risks. Due to its risks, reliable sensing mechanisms are crucial. In the present work, we investigated the potential of the pristine and Sc decorated B9N9 nanoring as a sensor for detection of the toxic NB molecule using density functional theory (DFT). We have analyzed the structural parameters, adsorption energy (Ead), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap, density of states (DOS) spectra, Mulliken charge transfer, dipole moment, IR spectra, non-covalent interactions (NCI) iso-surfaces, recovery time (τ) and work function (φ) before and after the adsorption of NB onto pristine and Sc decorated B9N9 nanorings. Our analysis revealed that the NB interacted optimally with the pristine B9N9 nanoring, as evidenced by changes in electronic properties and Ead value of −0.58 eV. However, the Sc decorated B9N9 nanoring indicated a strong interaction with NB with Ead of −4.09 eV at a proximal distance of 2.12 Å. Furthermore, our study demonstrated that the pristine B9N9 nanoring could be used as both an “electronic sensor” and “φ-type sensor”. Additionally, to esteem rapid recovery for practical feasibility, we calculated τ for both the pristine and Sc decorated B9N9 nanoring. The short τ of the pristine nanoring indicates its suitability as NB sensor. In contrast, the longer τ of the Sc decorated nanoring suggests its applicability for NB storage or its removal from the surroundings. Overall, our findings underscore the potential of pristine B9N9 nanoring as effective NB sensor and removal. We hope that our study will assist experimentalists to develope a reliable B9N9 nanoring based sensor for the detection of NB molecules.