First principles study on the hydrophilic and conductive graphene doped with Al atoms

Abstract

The effect of the Al dopant on the dissociative adsorption of a H₂O molecule on graphene is investigated using first principles calculations. It is found that doping Al into graphene can facilitate the dissociative adsorption of H₂O molecules. The dissociative energy barrier is reduced from 3.609 eV on pristine graphene to 0.456 eV on Al-doped graphene and the reaction releases an energy of 0.413 eV, which indicates a smooth dissociative adsorption on Al-doped graphene at room temperature. In addition, the dissociative adsorption of H₂O molecules can convert the Al-doped graphene from hydrophobic to hydrophilic while obtaining conductive graphene with doping concentration higher than 5.56%. This hydrophilic and conductive graphene has potential applications in supercapacitors and biomaterial supports.