الملخص الإنجليزي
Abstract:
Graphyne (GYN) has received immense attention in gas adsorption applications due to its large surface area. The adsorption
of toxic ammonia and nitrogen halides gaseous molecules on graphyne has been theoretically studied at ωB97XD/6–31+G(d,
p) level of DFT. The counterpoise corrected interaction energies of NH3, NF3, NCl3, and NBr3 molecules with GYN
are−4.73,−2.27,−5.22, and−7.19 kcal mol−1, respectively. Symmetry-adapted perturbation theory (SAPT0) and noncovalent interaction index (NCI) reveal that the noncovalent interaction between analytes and GYN is dominated by dispersion
forces. The signifcant change in electronic behavior, i.e., energies of HOMO and LUMO orbitals and NBO charge transfer
correspond to the pronounced sensitivity of GYN towards considered analytes, especially NBr3. Finally, TD-DFT calculation reveals a decrease in electronic transition energies and shifting of adsorption to a longer wavelength. The recovery time
for NX3@GYN is observed in nanoseconds, which is many orders of magnitude smaller than the reported systems. The
recovery time is further decreased with increasing temperature, indicating that the GYN benefts from a short recovery time
as a chemical sensor.
