Chemical Physics Letters, Vol.706, 247-254, 2018
Gas sensing properties of organotitanium complex from first principles calculations and molecular dynamics simulations
Gas sensing properties of C2H4Ti complex for monoxides and dioxides are studied using MP2/6-311++G** level and molecular dynamics (MD) simulations. Adsorption energies, geometric and electronic properties of an isolated and oxide adsorbed C2H4Ti complexes are studied. Density of state plot is used to study change in electronic properties of C2H4Ti complex after adsorption of oxides. Adsorption of all the oxide molecules is energetically favourable on C2H4Ti complex for entire temperature and pressure range considered. This is also confirmed using MD simulations. The C2H4Ti complex is suitable sensing material for monoxides and dioxides for a wide range of temperature and pressure. (C) 2018 Elsevier B.V. All rights reserved.
Keywords:Organotitaniumcomplex;Gas sensing;DOS;Oxides;Ab initio method;Molecular dynamics simulation