Abstract
AbstractGas sensing study of C2H4Li complex toward oxides viz. CO, CO2, NO, NO2, SO, and SO2 gas molecules has been carried out using ab initio method. Different possible configurations of gas molecule adsorption on C2H4Li complex are considered. The structural parameters of most stable configuration of gas molecule adsorbed complexes are thoroughly analysed. Electronic properties are studied using total density of states (DOS) plot. Charge transferred between the gas molecule and the substrate is studied using NBO charge analysis. Gas sensing of all the six gas molecules is possible at ambient conditions. Atom centred density matrix propagation (ADMP) molecular dynamics simulations confirmed that all the gas molecules remain adsorbed on C2H4Li complex at room temperature during the simulation. This study suggests that the C2H4Li complex acts as a novel gas sensing material for CO, CO2, NO, NO2, SO, and SO2 gas molecules at ambient conditions, below room temperature as well as at high pressure.
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