Au, Ag and Cu Doped BNNT for ethylene oxide gas detection: A density functional theory study

In this study, the usability of Au, Ag and Cu metal atoms loaded boron-nitride nanotube (BNNT) structures for ethylene oxide adsorbent and gas sensor were investigated by Density Functional Theory (DFT). The WB97XD method has been utilized. Metal atoms were doped with different conformation on both B and N atoms sites of BNNT. After ethylene oxide adsorption, the adsorption energies were computed as negative values in all struc-tures. For Cu doped BNNT, adsorption energy and adsorption enthalpy values were reached-25.2 kcal/mol and-8.2 kcal/mol values, respectively. We observed that the adsorption reactions can occur spontaneously on the structures. Charge transfer took place from ethylene oxide molecule to BNNT structures. Besides, some changes in workfunction emerged in all structures. As a result, Au doped BNNT can be used as both an electronic sensor and a workfunction type gas sensor for ethylene oxide molecule at room temperature.

Automated summary

The usability of Au, Ag, and Cu metal atoms loaded boron-nitride nanotube (BNNT) structures for ethylene oxide adsorbent and gas sensor was investigated using Density Functional Theory (DFT) and the WB97XD method. Different conformations of metal atoms were doped onto both B and N atoms sites of BNNT. The adsorption energies of ethylene oxide were computed as negative values in all structures, with Cu doped BNNT having the highest values of -25.2 kcal/mol for adsorption energy and -8.2 kcal/mol for adsorption enthalpy. Charge transfer and changes in workfunction were observed in all structures. Au doped BNNT was found to be suitable for detecting ethylene oxide as both an electronic sensor and a workfunction type gas sensor at room temperature.