Methane adsorption characteristics on β-Ga2O3 nanostructures: DFT investigation

The electronic properties, structural stability and adsorption properties of methane on pristine, Sn, Cu and N substituted β-Ga2O3 nanostructures are successfully investigated through density functional theory with B3LYP/LanL2DZ basis set. The structural stability of β-Ga2O3 nanostructures is described in terms of formation energy. The electronic properties of pristine, Sn, Cu and N substituted β-Ga2O3 nanostructures are discussed with electron affinity, HOMO-LUMO gap and ionization potential. Dipole moment and point symmetry of pristine, Sn, Cu and N substituted β-Ga2O3 nanostructures are also discussed. The adsorption properties of CH4 on β-Ga2O3 materials are studied and the suitable adsorption sites are reported. The important parameters such as energy gap, adsorbed energy, Mulliken population and average energy gap variation are used to identify the prominent site of CH4 adsorption on β-Ga2O3 base material. β-Ga2O3 nanostructure can be tailored with proper substitution impurity to improve the adsorption characteristics of methane on β-Ga2O3 nanostructures in mixed gas atmosphere.