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Publication Detail
Ab Initio Simulations of the Interaction between Water and Defects on the Calcite (10(1)over-bar 4) Surface
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Lardge JS, Duffy DM, Gillan MJ, Watkins M
  • Publisher:
    AMER CHEMICAL SOC
  • Publication date:
    18/02/2010
  • Pagination:
    2664, 2668
  • Journal:
    J PHYS CHEM C
  • Volume:
    114
  • Issue:
    6
  • Print ISSN:
    1932-7447
  • Language:
    EN
  • Keywords:
    ATOMISTIC SIMULATION, DISSOCIATION, ADSORPTION
  • Addresses:
    Duffy, DM
    UCL
    London Ctr Nanotechnol
    London
    WC1E 6BT
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England
Abstract
The interaction between water and calcite surfaces is relevant to a broad range of technological processes, but a fundamental understanding of the nature of the adsorbed water is still lacking. In an earlier publication we used density functional theory calculations to calculate the interaction between water and perfect (10 (1) over bar 4) calcite surfaces. Water was found to be strongly adsorbed as associated molecules. In this paper water adsorption on (10 (1) over bar 4) calcite surfaces with steps and vacancies is investigated. A water molecule was found to bind more strongly to acute steps than to obtuse steps. The lowest energy position was found to be the base of the step for acute steps and on top of the step for obtuse steps. Water molecules were found to exhibit very strong binding to surface vacancies. Associative adsorption was favored near cation vacancies; however, the water was found to dissociate, to form a bicarbonate ion and a hydroxide ion, near anion vacancies.
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UCL Authors
Dept of Physics & Astronomy
London Centre for Nanotechnology
Dept of Physics & Astronomy
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

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