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

Abu Md Asaduzzaman; Feiyue Wang; Georg Schreckenbach

doi:10.1021/jp212195w

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

Abu Md Asaduzzaman, Feiyue Wang, Georg Schreckenbach

School of Science, Engineering & Technology (Harrisburg)

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

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 language	English (US)
Pages (from-to)	5151-5154
Number of pages	4
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	8
DOIs	https://doi.org/10.1021/jp212195w
State	Published - Mar 1 2012

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp212195w

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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).",

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AB - 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).

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

Abstract

All Science Journal Classification (ASJC) codes

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