Interaction studies of propylene and butadiene on tricycle graphane nanosheet-A DFT outlook

In this research work, we employed a tricycle graphane nanosheet as a chemical sensor to monitor the toxic hydrocarbon molecules, namely propylene, and 1,3-butadiene, which are emitted from automobile industries. At first, the structural stability and dynamical permanency of tricycle graphane is ascertained based on cohesive energy and phonon-band-spectrum. Sequentially, the electronic properties of tricycle graphane are conferred with the results of the projected density of states spectrum and band structure. The computed band gap of tricycle graphane is 5.53 eV. Chiefly, the adsorption behaviour of target propylene and 1, 3-butadiene on tricycle graphane is explored by determining adsorption energy, relative band gap variation, and Mulliken population analysis. Furthermore, the range of adsorption energy magnitudes (-0.16 eV to -1.03 eV) demonstrates that the target hydrocarbon molecules are physically adsorbed on tricycle graphane material. The overall outcome endorses that the tricycle graphane can be utilised as a prominent sensor to sense the hydrocarbon molecules released from automobiles and monitor air pollutants.

Automated summary

In this research, a tricycle graphane nanosheet is used as a chemical sensor to detect propylene and 1,3-butadiene emitted from automobiles. The structural and dynamical stability of tricycle graphane is confirmed, and its electronic properties are analyzed. The adsorption behavior of propylene and 1,3-butadiene on tricycle graphane is explored, indicating that the hydrocarbon molecules are physically adsorbed. The results demonstrate the potential of tricycle graphane as a sensor for monitoring air pollutants.