•The adsorption energies of the elemental mercury on the intact and defective graphene surface are −0.220ev and −0.342ev, which belongs to physisorption process.•The adsorption energy of the elemental mercury on the surface of Al-doped graphene is −0.57ev, which is a chemisorption process.•The adsorption energy of Hg atom on the graphene surface grows as the number of Al atom grows. However, when increasing the number of Al-doped on the defective position, the adsorption of Hg will be affected.•For the elemental mercury removal, the best number of Al-doped on the single defect site is one.
Applied Surface Science – Elsevier
Published: Jan 1, 2018
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