Adsorption of Na and Hg on the Ice(Ih) Surface: A Density-Functional Study

被引:7
作者
Asaduzzaman, Abu Md. [1 ]
Schreckenbach, Georg [1 ]
机构
[1] Univ Manitoba, Dept Chem, Winnipeg, MB R3T 2N2, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
ULTRASOFT PSEUDOPOTENTIALS; AB-INITIO; ICE IH; MERCURY;
D O I
10.1021/jp9073202
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The adsorption of Na and Hg atoms on the ice(Ih) Surface has been studied using first principles density-functional 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 oil the stochiometric 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 oil the defective Surface is stronger (double) than that of the stoichiometric surface. Na adsorbs very strongly oil the defect site by forming Na-O bonds. The structures and energetics of all possible adsorption sites of Na and Hg oil both the stoichiometric and defective surfaces are analyzed and discussed.
引用
收藏
页码:2941 / 2946
页数:6
相关论文
共 34 条
[21]   DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].
LEE, CT ;
YANG, WT ;
PARR, RG .
PHYSICAL REVIEW B, 1988, 37 (02) :785-789
[22]   A high resolution neutron powder diffraction study of D2O ice XI [J].
Line, CMB ;
Whitworth, RW .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (24) :10008-10013
[23]   Concentrations of mercury in tissues of beluga whales (Delphinapterus leucas) from several communities in the Canadian Arctic from 1981 to 2002 [J].
Lockhart, WL ;
Stern, GA ;
Wagemann, R ;
Hunt, RV ;
Metner, DA ;
DeLaronde, J ;
Dunn, B ;
Stewart, REA ;
Hyatt, CK ;
Harwood, L ;
Mount, K .
SCIENCE OF THE TOTAL ENVIRONMENT, 2005, 351 :391-412
[24]   ANTARCTIC STRATOSPHERIC CHEMISTRY OF CHLORINE NITRATE, HYDROGEN-CHLORIDE AND ICE - RELEASE OF ACTIVE CHLORINE [J].
MOLINA, MJ ;
TSO, TL ;
MOLINA, LT ;
WANG, FCY .
SCIENCE, 1987, 238 (4831) :1253-1257
[25]   A mass balance inventory of mercury in the Arctic Ocean [J].
Outridge, P. M. ;
Macdonald, R. W. ;
Wang, F. ;
Stern, G. A. ;
Dastoor, A. P. .
ENVIRONMENTAL CHEMISTRY, 2008, 5 (02) :89-111
[26]   The structure and entropy of ice and of other crystals with some randomness of atomic arrangement [J].
Pauling, L .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1935, 57 :2680-2684
[27]  
Perdew J.P., 1991, ELECT STRUCTURE SOLI
[28]  
Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865
[29]  
PETREKNO VF, 1999, PHYS ICE
[30]   Atmospheric mercury - An overview [J].
Schroeder, WH ;
Munthe, J .
ATMOSPHERIC ENVIRONMENT, 1998, 32 (05) :809-822