Quantum-chemical study of the diffusion of Hg(0, I, II) into the ice(Ih)

Abu Asaduzzaman, Feiyue Wang, Georg Schreckenbach

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Abstract

A quantum-chemical study has been carried out to investigate the diffusion properties of mercury into the ice. The interstitial site for mercury is less stable than the surface site. The diffusion of mercury depends on its charge state. With strong charge, mercury has a smaller ionic radius and thus a lower diffusion barrier. Elemental mercury with its larger atomic radius has a higher diffusion barrier. The diffusion barrier correlates well with the nominal charge state on mercury. The rates of diffusion for the mercury ions (Hg +, Hg 2+) are much higher than that of elemental mercury (Hg 0).

Original languageEnglish (US)
Pages (from-to)5151-5154
Number of pages4
JournalJournal of Physical Chemistry C
Volume116
Issue number8
DOIs
Publication statusPublished - Mar 1 2012

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

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