UCL  IRIS
Institutional Research Information Service
UCL Logo
Please report any queries concerning the funding data grouped in the sections named "Externally Awarded" or "Internally Disbursed" (shown on the profile page) to your Research Finance Administrator. Your can find your Research Finance Administrator at http://www.ucl.ac.uk/finance/research/post_award/post_award_contacts.php by entering your department
Please report any queries concerning the student data shown on the profile page to:

Email: portico-services@ucl.ac.uk

Help Desk: http://www.ucl.ac.uk/ras/portico/helpdesk
Publication Detail
Structuration and Dynamics of Interfacial Liquid Water at Hydrated I-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Réocreux R, Jiang T, Iannuzzi M, Michel C, Sautet P
  • Publication date:
    26/01/2018
  • Pagination:
    191, 199
  • Journal:
    ACS Applied Nano Materials
  • Volume:
    1
  • Issue:
    1
  • Status:
    Published
Abstract
© 2017 American Chemical Society. Liquid water/solid interfaces are central in catalytic nanomaterials, from their preparation to their chemical stability under harsh catalytic conditions such as the hot aqueous medium used in biomass valorization. Here we report an ab initio molecular dynamics (AIMD) study of the I-Al2O3 (110)/water interface using the most recent surface model available in the literature. The size of the simulation box and the duration of the AIMD simulation enables us to characterize the whole interface at the atomic scale. The simulation evidences a redistribution of protons within the chemisorbed water layer. The influence of I-Al2O3 (110) is also important on the water molecules that are not bound to the surface: it is only above 10 Å that water recovers its bulk liquid behavior. The influence of alumina is structural, with preferred angular orientations for water molecules, and also dynamical. The translational self-diffusivity of water is diminished by up to 2 orders of magnitude, and the angular relaxation time increased up to a factor of 6. The influence of the interface on chemisorbed water molecules is also characterized with an infrared spectrum (fully simulated at the density functional theory level) that shows two distinct regions (3500 and 3200 cm-1) assigned to two different interfacial environments. This full characterization of the nanoscale interfacial zone highlights the specific physicochemical features of water that arise in contact with I-Al2O3 and opens the door to an improved preparation of supported catalysts (from templating agents to protective coatings).
Publication data is maintained in RPS. Visit https://rps.ucl.ac.uk
 More search options
UCL Researchers
Author
Dept of Chemical Engineering
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

© UCL 1999–2011

Search by