Adsorption of Na and Hg on the ice(Ih) surface: A density-functional study

Abu Md Asaduzzaman, Georg Schreckenbach

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The adsorption of Na and Hg atoms on the ice(Ih) surface has been studied using first principles densityfunctional calculations. Apart from the stoichiometric surface, a defective surface, created by removing a hydrogen atom from the surface, is also investigated. The adsorption energy for both Na and Hg is low on the stoichiometric surface. The calculated adsorption energies of Hg are qualitatively similar with different theoretical approaches, e.g., a generalized-gradient approximation (GGA) functional, a hybrid functional, and MP2. However, for Na, the GGA calculations reveal a favorable adsorption process, whereas the more accurate B3LYP and MP2 calculations favor the desorption of Na on the stoichiometric ice surface. The adsorption of Hg on the defective surface is stronger (double) than that of the stoichiometric surface. Na adsorbs very strongly on the defect site by forming Na-O bonds. The structures and energetics of all possible adsorption sites of Na and Hg on both the stoichiometric and defective surfaces are analyzed and discussed.

Original languageEnglish (US)
Pages (from-to)2941-2946
Number of pages6
JournalJournal of Physical Chemistry C
Volume114
Issue number7
DOIs
StatePublished - Feb 25 2010

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Ice
ice
Adsorption
adsorption
Atoms
gradients
approximation
Hydrogen
Desorption
hydrogen atoms
desorption
Defects
energy
defects

All Science Journal Classification (ASJC) codes

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

Cite this

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Adsorption of Na and Hg on the ice(Ih) surface : A density-functional study. / Asaduzzaman, Abu Md; Schreckenbach, Georg.

In: Journal of Physical Chemistry C, Vol. 114, No. 7, 25.02.2010, p. 2941-2946.

Research output: Contribution to journalArticle

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T1 - Adsorption of Na and Hg on the ice(Ih) surface

T2 - A density-functional study

AU - Asaduzzaman, Abu Md

AU - Schreckenbach, Georg

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N2 - The adsorption of Na and Hg atoms on the ice(Ih) surface has been studied using first principles densityfunctional calculations. Apart from the stoichiometric surface, a defective surface, created by removing a hydrogen atom from the surface, is also investigated. The adsorption energy for both Na and Hg is low on the stoichiometric surface. The calculated adsorption energies of Hg are qualitatively similar with different theoretical approaches, e.g., a generalized-gradient approximation (GGA) functional, a hybrid functional, and MP2. However, for Na, the GGA calculations reveal a favorable adsorption process, whereas the more accurate B3LYP and MP2 calculations favor the desorption of Na on the stoichiometric ice surface. The adsorption of Hg on the defective surface is stronger (double) than that of the stoichiometric surface. Na adsorbs very strongly on the defect site by forming Na-O bonds. The structures and energetics of all possible adsorption sites of Na and Hg on both the stoichiometric and defective surfaces are analyzed and discussed.

AB - The adsorption of Na and Hg atoms on the ice(Ih) surface has been studied using first principles densityfunctional calculations. Apart from the stoichiometric surface, a defective surface, created by removing a hydrogen atom from the surface, is also investigated. The adsorption energy for both Na and Hg is low on the stoichiometric surface. The calculated adsorption energies of Hg are qualitatively similar with different theoretical approaches, e.g., a generalized-gradient approximation (GGA) functional, a hybrid functional, and MP2. However, for Na, the GGA calculations reveal a favorable adsorption process, whereas the more accurate B3LYP and MP2 calculations favor the desorption of Na on the stoichiometric ice surface. The adsorption of Hg on the defective surface is stronger (double) than that of the stoichiometric surface. Na adsorbs very strongly on the defect site by forming Na-O bonds. The structures and energetics of all possible adsorption sites of Na and Hg on both the stoichiometric and defective surfaces are analyzed and discussed.

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