First-Principles Study of Adsorption of Dimethyl Methylphosphonate on the TiO2 Anatase (001) Surface: Formation of a Stable Titanyl (Ti=O) Site

Abstract

Ab initio calculations have been performed to model the molecular adsorption of dimethyl methylphosphonate (DMMP) on the (001) surface of the anatase form of TiO2. Both the relaxed unreconstructed (1x1)- and the (4x1)-reconstructed clean surfaces have been analyzed. Adsorption occurs via a Ti-O=P dative bond to a coordinatively unsaturated surface Ti site. In both cases, one of the two Ti-O-Ti bridge bonds at the Ti adsorption site breaks leading to the formation of a stable Ti=O titanyl group. This species has not been reported in previous studies of adsorption on TiO2 surfaces but is seen, in the present work, as an intermediate in the dissociative adsorption of H2O.

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Document Details

Document Type
Technical Report
Publication Date
Mar 10, 2011
Accession Number
ADA554820

Entities

People

  • Victor M. Bermudez

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Biomedical
  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Abstracts
  • Adsorption
  • Air Force Facilities
  • Chemical Compounds
  • Chemistry
  • Computational Chemistry
  • Density Functional Theory
  • Dissociation
  • Electron Energy
  • Electrons
  • Energy
  • Energy Bands
  • First Principles Calculations
  • Geometry
  • Methylphosphonates
  • Physical Chemistry
  • Spectroscopy

Readers

  • Analytical Chemistry
  • Quantum Chemistry
  • Surface Coatings Technology.