Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)

详细信息    查看全文

• 作者：Abu Md. Asaduzzaman ; Feiyue Wang ; Georg Schreckenbach
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：March 1, 2012
• 年：2012
• 卷：116
• 期：8
• 页码：5151-5154
• 全文大小：216K
• 年卷期：v.116,no.8(March 1, 2012)
• ISSN：1932-7455

文摘

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⁺, Hg²⁺) are much higher than that of elemental mercury (Hg⁰).