Abstract
Adsorption of hazardous gas molecules viz. NH3, HCN and Cl2 on C2H4M (M = Li, Ti) complex is studied using first-principle calculations and atom-centred density matrix propagation (ADMP) molecular dynamic simulations. Interaction of gas molecules with C2H4M complex is studied by analysing structural parameters, charge transfer and density of state plots. Adsorption of NH3, HCN and Cl2 molecules affects the binding energy of metal atom to the C2H4 substrate in C2H4M complex. ADMP molecular dynamic simulations confirmed that the NH3, HCN and Cl2 molecules remain adsorbed during the simulation on C2H4M complex for the entire temperature and pressure range considered. C2H4M complex can be used as a gas sensing material for NH3, HCN and Cl2 molecules.
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