Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)
作者: Chi ZhangXiandong LiuXiancai LuMengjia HeEvert Jan MeijerRucheng Wang
作者单位: 1State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering, Nanjing University, Nanjing 210093, PR China
2Van 't Hoff Institute for Molecular Sciences and Amsterdam Center for Multiscale Modeling, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
刊名: Geochimica et Cosmochimica Acta, 2017, Vol.203 , pp.54-68
来源数据库: Elsevier Journal
DOI: 10.1016/j.gca.2017.01.014
关键词: Heavy metal cationComplexationEdge surfaceFree energyFirst principles molecular dynamics
原始语种摘要: Abstract(#br)Aiming at an atomistic mechanism of heavy metal cation complexing on clay surfaces, we carried out systematic first principles molecular dynamics (FPMD) simulations to investigate the structures, free energies and acidity constants of Ni(II) complexes formed on edge surfaces of 2:1 phyllosilicates. Three representative complexes were studied, including monodentate complex on the SiO site, bidentate complex on the Al(OH) 2 site, and tetradentate complex on the octahedral vacancy where Ni(II) fits well into the lattice. The complexes structures were characterized in detail. Computed free energy values indicate that the tetradentate complex is significantly more stable than the other two. The calculated acidity constants indicate...
全文获取路径: Elsevier  (合作)
影响因子:3.884 (2012)

  • dynamics 动力学
  • II Interactive Interface
  • metal 金属
  • molecular 分子的
  • simulation 模拟
  • complexation 络合作用
  • first 第一
  • surface 
  • cation 阳离子
  • energy 能量