Abstract
Cis-2-butene and trans-2-butene are highly flammable and hazardous vapours that are commonly evolved in the production of various chemicals, such as plastics, rubbers, and resins. In this research work, we used hydrogenated fullerite C24 nanosheets as a sensing material to detect cis-2-butene and trans-2-butene. Firstly, the structural firmness of hydrogenated fullerite C24 is studied through the cohesive formation energy. Furthermore, the PDOS maps and energy band structures are utilised to comprehend the electronic properties of the base material. The band gap of hydrogenated fullerite C24 nanosheets has been calculated to be 2.785 eV. By analysing the adsorption energy, Mulliken charge transfer, and relative band gap variations, we can understand the adsorption properties of cis-2-butene and trans-2-butene isomers on the base material. The adsorption energies ranging from – 0.256 to – 1.752 eV confirm that both cis-2-butene and trans-2-butene are physically adsorbed on hydrogenated fullerite C24. Altogether, the results conclude that hydrogenated fullerite C24 could detect hazardous cis-2-butene and trans-2-butene vapours in the vicinity.
Published Version
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