Periodic density functional theory

Desai SK, Neurock M, Kourtakis K. 2002. A periodic density functional theory study of the dehydrogenation of methanol over Pt(lll). J Phys Chem B 106 2559-2568. 

While in previous ab initio smdies the reconstructed surface was mostly simulated as Au(lll), Feng et al. [2005] have recently performed periodic density functional theory (DFT) calculations on a realistic system in which they used a (5 x 1) unit cell and added an additional atom to the first surface layer. In their calculations, the electrode potential was included by charging the slab and placing a reference electrode (with the counter charge) in the middle of the vacuum region. From the surface free energy curves, which were evaluated on the basis of experimentally measured capacities, they concluded that there is no necessity for specific ion adsorption [Bohnen and Kolb, 1998] and that the positive surface charge alone would be sufficient to lift the reconstmction. 

Xu et al. carried out self-consistent periodic density functional theory calculations (GGA-PW91) to study the adsorption of atomic oxygen and molecular oxygen, and the dissociation of 02 on the... 

Barbosa LAMM, Sautet P (2001) Stability of chiral domains produced by adsorption of tartaric add isomers on the Cu(l 10) surface A periodic density functional theory study. J Am Chem Soc 123 6639... 

This range of possible adsorption modes for acetone prompted us to study the alternative adsorption possibilities for formaldehyde, as an example where the eno/ form is not possible, and acetone on Pt and Pd surfaces using periodic density functional theory. A previous theoretical study in this area has been published by Dumesic e al. however they have concentrated on the reaction pathway for hydrogenation of acetone over Pt(lll) assuming the r (0)-acetone is the only adsorbed state present. In this contribution we compare adsorption of acetone in the enol and keto isomers on both Pt(l 11) and Pd(l 11). 

Chizallet, C., Costentin, G, Che, M., Delbecq, F. and SauteL P. (2006), Revisiting acido-basicity on the MgO surface by periodic density functional theory calculations Role of surface topology and ion coordination on water dissodation. Journal of Physical Chemistry B, 110,15878-86. 

T8 and TIO with lower concentrations in T4 and Til Periodic density functional theory Gale, 2006 (118)... 

D-HMQC correlation experiments, have been used. To support the interpretation of the experimental data, periodic density functional theory calculations together with the GIPAW approach have been used to calculate the H and C chemical shifts. It is found that the shifts calculated with two popular plane wave codes (CASTEP and Quantum ESPRESSO) are in excellent agreement with the experimental results. 

The mechanisms and kinetics of reactions at the bromine-side electrode are generally agreed to be more complicated than those at the zinc-side electrode. This complexify is primarily attributed to the presence and interactions of multiple versions of bromide species (Br , Bri, Brs, etc.) in the electrolyte solution, as well as the electrochemical and possibly surfactant-like effects of the particular BSA used. The structures and bonding present in polybromides have been studied using periodic density functional theory and found to have closed-shell interactions between the Br anion and multiple Br2 species [16]. A recent smdy has shown that high-order bromide anions can exist in ionic hquid systems, including a polymeric [17]. 

Kusama H, Orita H, Sugihara H (2008) Ti02 band shift by nitrogen-containing heterocycles in dye-sensitized solar cells a periodic density functional theory study. Langmuir 24(8) 4411 19... 

The adsorption and dissociation of water on the four most stable surfaces of stoichiometric ceria has been studied by means of periodic density functional theory using slab models. The analysis of the energy profile for the corresponding molecular mechanism allows us to extract important conclusions about the role of step sites in this important chemical reaction. In particular, present values for the stoichiometric surfaces provide a valuable reference for further modeling of reduced surfaces where experiment indicate that the process occurs spontaneously and, hence, necessarily with energy barriers smaller than those corresponding to the stoichiometric surfaces studied in the present work. 

Rozanska> X., Barbosa, L. A. M. M., van Santen, R. A. (2005). A periodic density functional theory study of cumene formation catalyzed by H-Mordenite. Journal of Physical Chemistry B, 109, 2203. 

For a given dissipative channel q, eqn (ll) can be resolved by expanding the operator in a suitable basis of electronic states. For adsorbates at metallic surfaces, it is generally accepted that the one-electron Kohn-Sham states obtained in the framework of periodic density functional theory represent an adequate approximation to the true N-electron states.This allows to rewrite the electronic contribution as... 

H. Fujita, T. Kanougi and T. Atoguchi. Distribution of Brpnsted acid sites on beta zeolite H-BEA A periodic density functional theory calculation. Appl. Catal., A 313, 2006, 160-166. 

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