Atomistic Simulation of the Dissociative Adsorption of Water on Calcite Surfaces

2003 ◽  
Vol 107 (31) ◽  
pp. 7676-7682 ◽  
Author(s):  
Sebastien Kerisit ◽  
Stephen C. Parker ◽  
John H. Harding
Keyword(s):  
Atomistic Simulation ◽  
Dissociative Adsorption ◽  
Adsorption Of Water

scholarly journals Atomistic simulation of CeO2 surface hydroxylation: implications for glass polishing

2008 ◽  
Vol 43 (12) ◽  
pp. 4157-4162 ◽  
Author(s):  
Christopher R. Stanek ◽  
Averyl H. H. Tan ◽  
Scott L. Owens ◽  
Robin W. Grimes
Keyword(s):  
Atomistic Simulation ◽  
Morphological Changes ◽  
Dissociative Adsorption ◽  
Atomistic Simulations ◽  
Surface Energies ◽  
Simulation Techniques ◽  
Surface Configuration ◽  
Adsorption Of Water ◽  
Surface Hydroxylation ◽  
Glass Polishing

AbstractAtomistic simulation techniques have been used to investigate the dissociative adsorption of water on the (110), (111), and (100) low index surfaces of CeO2, as well as a so-called “trench” surface configuration. Several different coverages of water have been considered to better understand how the hydroxylation process progresses. Hydroxylation energies and surface energies of CeO2 calculated via atomistic simulations are compared to similar results for other fluorite oxides. Finally, the modification of CeO2 crystallite morphology in the presence of water is predicted from the changes in surface energy and the implications of these morphological changes for glass polishing are discussed.

Structure Characteristics of TiO2 Thin Films Prepared by DC Reactive Magnetron Sputtering at Low Pressure

2021 ◽  
Vol 19 (4) ◽  
pp. 77-86
Author(s):  
A.S. Ahmed ◽  
I.H. Kadim ◽  
A.A. Ramadhan
Keyword(s):  
Thin Films ◽  
Total Pressure ◽  
Great Influence ◽  
Dissociative Adsorption ◽  
Interplanar Distance ◽  
Main Role ◽  
Tio2 Thin Films ◽  
Two Phase ◽  
Adsorption Of Water ◽  
Standard Value

Structural properties of TiO2 thin films play a main role in determine the characteristic of the thin films especially their stability and activity, the total pressure has a great influence in determine the crystallinity of the films and the orientation of the facets of their structure, especially the two facet (101) and (001), the enhancing the structure properties will cause to enhance the application efficiency of TiO2 thin films such as the dissociative adsorption of water and the solar cell. Many researcher interest to prepare the TiO2 thin film under the low range of total pressure (less than to 10 Pa) to avoid the low degree of crystalline and the mixed of two phase anatas and rutile, so in our work tend to prepare TiO2 thin films under a high total pressure (more than 10 Pa) with values (10, 20, 50 and 100) Pa and with (1:1) mixed ratio of Argon and Oxygen gases, the pattern of X-Ray diffraction revealed that the structure was polycrystalline and the phase was anatas. The intensity at 2θ ≈ 25.00°, 37.00°, 53.00° and 55.00° correspond to the diffraction from (101), (004), (105) and (211) planes respectively. The intensity and number of peaks decreased with increased the total pressure, the plane (101) could be considered as a prefential growth plane which take a high texture factor and this would decreased with increased the total pressure, the ratio of texture factor between 001 and 101 will increase with decrease the total pressure, The lattice constant and the interplanar distance displayed a greater deviation compared with the standard value at the lowest total pressure than the decrease observed with increased total pressure.

Role of Steps in the Dissociative Adsorption of Water on RutileTiO2(110)

2013 ◽  
Vol 110 (14) ◽  
Author(s):  
H. H. Kristoffersen ◽  
J. Ø. Hansen ◽  
U. Martinez ◽  
Y. Y. Wei ◽  
J. Matthiesen ◽  
...  
Keyword(s):  
Dissociative Adsorption ◽  
Adsorption Of Water

Water Adsorption on Ideal Anatase-TiO2(101) – An Embedded Cluster Model for Accurate Adsorption Energetics and Excited State Properties

2020 ◽  
Vol 234 (5) ◽  
pp. 813-834 ◽  
Author(s):  
Thorben Petersen ◽  
Thorsten Klüner
Keyword(s):  
Excited State ◽  
Cluster Model ◽  
Dissociative Adsorption ◽  
Molecular Adsorption ◽  
Hydrogen Electrode ◽  
Adsorption Sites ◽  
First Results ◽  
Adsorption Of Water ◽  
Hybrid Functionals ◽  
High Level

AbstractA combined theoretical approach towards the accurate description of water on anatase-TiO2(101) was pursued in this study. Firstly, periodic slab calculations on the basis of density hybrid functionals (PBE0, HSE06) were performed in order to gain insight into the adsorption sites and geometric structure of the surface. For submonolayer coverage of H2O, the molecular adsorption of water is found to be the most stable one with quite similar energetics in PBE0 and HSE06. Moreover, the transition states towards the less preferred dissociative adsorption forms are predicted to be greater than 0.7 eV. Thus, water will not spontaneously dissociate and based on the Computational Hydrogen Electrode model an overpotential of about 1.71 V is needed to drive the overall oxidation. In addition, to validate our results for molecular adsorption of H2O, an embedded cluster model is carefully evaluated for the a-TiO2(101) surface based on the periodic slab calculations. Subsequent high-level DLPNO-CCSD(T) results are in close agreement with our periodic slab calculations since the interaction is found to mainly consist of electrostatic contributions which are captured by hybrid functionals. Finally, first results on optimized geometries in the excited state based on the photogenerated charge-transfer state are presented.

scholarly journals Dissociative adsorption of water on the Si(001) surface: A first-principles study

2000 ◽  
Vol 61 (7) ◽  
pp. 4503-4506 ◽  
Author(s):  
Jun-Hyung Cho ◽  
Kwang S. Kim ◽  
Sung-Hoon Lee ◽  
Myung-Ho Kang
Keyword(s):  
First Principles ◽  
Dissociative Adsorption ◽  
First Principles Study ◽  
Adsorption Of Water
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