Trapping of dichlorosilane (H2SiCl2) gas by transition metals doped fullerene nanostructured materials

Abstract

Dichlorosilane is a flammable and poisonous gas which is very toxic when inhaled. When handling this gas, extreme precautions must be taken to prevent exposure and so therefore there is need to develop a more sensitive and affordable sensor to detect and measure the concentration of gas in the environment in case of unintentional release of the gas into the air. Overtime, structured materials have been used in the adsorption of target gas. Herein, the detection of dichlorosilane (H2SiCl2) gas by transition metals (X = Cr, Fe, Ni, Ti, and Zn) anchored fullerene is studied using the density functional theory (DFT) computation at theωB97X-D/gen/6-311++G(d,p)/LanL2DZ level of theory. From the electronic properties, large energy gap signifies lower electrical conductivity and sensitivity. The result showed an increase in the energy gap on adsorption of the gas on nanocages except for N1 and T1 where the energy gap was lesser than that of the nanocages. Calculations shows among the five studied surfaces, C23–Ti surface emerged with the highest adsorption energy value of −2.231 eV and corresponding energy gap value of 5.200 eV. Also, the decreasing trend of adsorption energies: H2Cl2SiC23Ti (T1), (−2.231) > H2SiCl2C23Ni (N1), (−2.095) > H2SiCl2C23Zn (Z1) (−2.068) > H2SiCl2C23Cr (C1) (−1.796) > H2SiCl2C23Fe (F1) (−1.742) was observed. High negative value of adsorption energy, the lesser the recovery time. H2Cl2SiC23Ti (T1) complex with high negative value of adsorption energy has a lesser recovery time exhibits better sensing attributes. The C23–Ti surface is relatively a better candidate in the adsorption and, hence, confirmed as suitable nanosensor material for the detection and adsorption of toxic dichlorosilane (H2SiCl2) gas molecule.