PROJECT TITLE :

Density-Functional Calculation of Methane Adsorption on Graphenes

ABSTRACT:

The adsorption behaviors of methane adsorbed on different graphenes (pristine, and B-, N-, P-, and Al-doped monolayer and multilayer) are analyzed using density-functional theory. The results demonstrate that the sensing performance of graphene as a methane sensor strongly depends on the selection of dopants and the number of layers. The adsorption energy on monolayer P-doped or Al-doped graphene shows regarding one order of magnitude higher than that with different dopants. Still, graphenes doped with different impurities show totally different responses to the charge transfer. A more analysis indicates that the multilayer structure encompasses a positive impact on the adsorption energy on the pristine, B-doped, and N-doped graphene, whereas the P-doped or Al-doped graphene shows a important decrease with the increase in the amount of layers. Moreover, the multilayer structure features a minor result on the charge transfer. Based mostly on the combined effects on the adsorption energy and therefore the charge transfer, Al-doped monolayer graphene is that the optimal candidate for methane sensing.