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Title: The adsorption of α-cyanoacrylic acid on anatase TiO{sub 2} (101) and (001) surfaces: A density functional theory study

The adsorption of α-cyanoacrylic acid (CAA) on anatase TiO{sub 2} (101) and (001) surfaces, including adsorption energies, structures, and electronic properties, have been studied by means of density functional theory calculations in connection with ultrasoft pseudopotential and generalized gradient approximation based upon slab models. The most stable structure of CAA on anatase TiO{sub 2} (101) surface is the dissociated bidentate configuration where the cyano N and carbonyl O bond with two adjacent surface Ti atoms along [010] direction and the dissociated H binds to the surface bridging O which connects the surface Ti bonded with carbonyl O. While for the adsorption of CAA on (001) surface, the most stable structure is the bidentate configuration through the dissociation of hydroxyl in carboxyl moiety. The O atoms of carboxyl bond with two neighbor surface Ti along [100] direction, and the H from dissociated hydroxyl interacts with surface bridging O, generating OH species. The adsorption energies are estimated to be 1.02 and 3.25 eV for (101) and (001) surfaces, respectively. The analysis of density of states not only suggests the bonds between CAA and TiO{sub 2} surfaces are formed but also indicates that CAA adsorptions on TiO{sub 2} (101) and (001) surfaces providemore » feasible mode for photo-induced electron injection through the interface between TiO{sub 2} and CAA. This is resulted from that, compared with the contribution of CAA orbitals in valence bands, the conduction bands which are mainly composed of Ti 3d orbitals have remarkable reduction of the component of CAA orbitals.« less
Authors:
; ; ;  [1] ; ;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. School of Sciences, Lanzhou University of Technology, Lanzhou, Gansu 730050 (China)
  2. (China)
  3. State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun, Jilin 130012 (China)
  4. State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou, Gansu 730050 (China)
  5. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, Gansu 730070 (China)
Publication Date:
OSTI Identifier:
22413351
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CARBONYLS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DISSOCIATION; ELECTRON BEAM INJECTION; HYDROXIDES; INTERFACES; SLABS; SURFACES; TITANIUM OXIDES