Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces

1997 ◽  
Vol 93 (3) ◽  
pp. 467-475 ◽  
Author(s):  
Nora H. de Leeuw ◽  
Stephen C. Parker
Keyword(s):  
Surface Structure ◽  
Atomistic Simulation ◽  
Molecular Adsorption ◽  
Adsorption Of Water

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

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.

Atomistic simulation of the [001]surface structure in BaTiO3

1997 ◽  
Vol 296 (1-2) ◽  
pp. 76-78 ◽  
Author(s):  
Eugene Heifets ◽  
Simon Dorfman ◽  
David Fuks ◽  
Eugene Kotomin
Keyword(s):  
Surface Structure ◽  
Atomistic Simulation

Atomistic simulation of the surface structure of wollastonite

2003 ◽  
Vol 377 (1-2) ◽  
pp. 81-92 ◽  
Author(s):  
T.K. Kundu ◽  
K. Hanumantha Rao ◽  
S.C. Parker
Keyword(s):  
Surface Structure ◽  
Atomistic Simulation

The surface structure of TiO2(210) studied by atomically resolved STM and atomistic simulation

2000 ◽  
Vol 448 (2-3) ◽  
pp. 131-141 ◽  
Author(s):  
A. Howard ◽  
C.E.J. Mitchell ◽  
D. Morris ◽  
R.G. Egdell ◽  
S.C. Parker
Keyword(s):  
Surface Structure ◽  
Atomistic Simulation
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