DFT Investigation of Formaldehyde Adsorption Characteristics on MgO Nanotube

The adsorption characteristics of formaldehyde on to MgO nanotube along inner surface, outer surface and terminating end are studied using DFT method with B3LYP/LanL2DZ basis set. The favorable adsorption site is discussed in terms of adsorbed energy which is found to be adsorption of C atom in HCHO with O atom in MgO along inner surface, outer surface and terminating end. The average energy gap variations for all the possible adsorption sites in MgO nanotube are reported. Mulliken population analysis confirms the transfers of electrons from MgO nanotube to HCHO. The conductivity of MgO base material is influenced by the energy gap variation when HCHO is adsorbed on to MgO nanotube. The result of the present study reveals that synthesizing MgO in nanotube form will enhance HCHO sensing characteristics.