MOLECULAR-DYNAMICS STUDY OF THE CU-WATER INTERFACE IN THE PRESENCE OFCHLORINE

Authors
ZHOU Y MAZZOLO A PRICE DL HALLEY JW
Citation
Y. Zhou et al., MOLECULAR-DYNAMICS STUDY OF THE CU-WATER INTERFACE IN THE PRESENCE OFCHLORINE, International journal of thermophysics, 19(3), 1998, pp. 663-674
Citations number
19
Categorie Soggetti
Physics, Applied","Chemistry Physical",Thermodynamics,Mechanics
Journal title
International journal of thermophysics → ACNP
ISSN journal
0195928X
Volume
19
Issue
3
Year of publication
1998
Pages
663 - 674
Database
ISI
SICI code
0195-928X(1998)19:3<663:MSOTCI>2.0.ZU;2-A
Abstract
As part of a program to model and explain the sensitivity of electron transfer reactions at metal interfaces to trace amounts of chloride in aqueous solutions, preliminary results on a direct dynamics model for the adsorption of chloride ion on a copper 100 surface in water are r eported. The model predicts the charge state of the chlorine in water and vacuum correctly, but gives a solvation energy which is too large. Possible reasons for this are discussed.