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

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Journal Article
Physical Chemistry Chemical Physics, 2013, 15 (26), pp. 10859 - 10865
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The effect of the Al dopant on the dissociative adsorption of a H 2 O molecule on graphene is investigated using first principles calculations. It is found that doping Al into graphene can facilitate the dissociative adsorption of H 2 O 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 H 2 O 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. © 2013 the Owner Societies.
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