DFT study on Al-doped defective graphene towards adsorption of elemental mercury

• Published in: Applied surface science Vol. 427; pp. 547 - 553
• Main Authors: Liu, Zhong, Zhang, Yili, Wang, Buyun, Cheng, Hao, Cheng, Xiren, Huang, Zhengcan
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2018
• Subjects: Al-doping; Density functional theory; Elemental mercury; Graphene; Density functional theory; Elemental mercury; Al-doping; Graphene
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2017.07.293

•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. In this paper, we use the density functional theory to study the adsorption of mercury on the surface of intact, defective and doped graphene respectively. The results show that 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; while the energy on the surface of Al-doped graphene is −0.57ev, which is a chemisorption process. Besides, the adsorption energy of Hg atom on the doped 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. The best number of Al-doped on the single defective site is one.