Theoretical investigation of pristine and functionalized AlN and SiC single walled nanotubes as an adsorption candidate for methane

► Potential of pristine and functionalized AlN and SiC single walled nanotubes as an adsorption device for CH4 theoretically were studied. ► Quantum chemical calculations show that the CH4 molecule physisorbed on Tn (n = 1 and 2) sites on the surface of pure AlN and SiC nanotubes. ► CH4 molecule tends to be strongly physisorbed to the Ni-doped AlN and SiC nanotubes with appreciable adsorption energy. ► A considerable amount of charge transfer during the adsorption process on Ni-doped AlN and SiC nanotubes may account for the changes of the electronic properties.