Hazardous molecules and VOCs sensing properties of Ti functionalized benzene: An ab initio study

Abstract

Adsorption of volatile organic compounds (VOCs) viz. HCHO, CH4, CHF3 and CH3OH and hazardous gas molecules (NH3, HCN and Cl2) on Titanium-benzene (BTi) complex is investigated by first principle calculations at MP2/6–311 + +G* * level of theory. Interaction between the molecules and BTi complex is analysed with the help of change in structural parameters, vibrational frequencies, density of state plot and NBO charge analysis. The change in HOMO-LUMO gap and electron density state confirms the adsorption of hazardous gas molecules/VOCs on BTi complex. VOCs as well as hazardous gas molecules are chemisorbed on the BTi complex with adsorption energy in the range of 0.5–3.4 eV. ADMP-MD simulations performed at 300 K and 500 K have shown that all the molecules remain adsorbed on BTi complex during the simulations at 300 K as well as 500 K. Ab initio calculations as well as ADMP-MD simulations show that BTi complex shows excellent VOCs and hazardous gas molecule adsorption properties not only at ambient conditions but also for a wide range of temperature and pressure. The BTi complex can be used to design the hazardous gas molecule and VOCs sensor for different temperature and pressure.