When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage

Recent experiments of H2 adsorption on Pd(111) [T. Mitsui et al., Nature (London) 422, 705 (2003)] have questioned the classical Langmuir picture of second order adsorption kinetics at high surface coverage requiring pairs of empty sites for the dissociative chemisorption. Experiments find that at least three empty sites are needed. Through density functional theory, we find that H2 dissociation is favored on ensembles of sites that involve a Pd atom with no direct interaction with adsorbed hydrogen. Such active sites are formed by aggregation of at least 3 H-free sites revealing the complex structure of the "active sites."

Correlação entre a estrutura atômica superficial e o processo de adsorção-dessorção reversível de hidrogênio em eletrodos monocristalinos Pt(111), Pt(100) e Pt(110)

Platinum is widely used as electrode in electrocatalytic processes, however the use of polycrystalline electrodes introduces a series of variables in the electrochemical system due to the aleatory contribution of all the crystallographic orientations with different surface packing of atoms. Single crystal platinum electrodes of low Miller index present surface structure of high regularity and serve as model to establish a correlation among the macroscopic and microscopic properties of the electrochemical interface. Therefore, the main aim of this work is the study of the voltammetric profiles of the reversible adsorption-desorption of hydrogen on Pt(100), Pt(110) and Pt(111), in order to correlate the electrochemical properties of each different orientation with the surface atomic structure.

Caracterización estructural de capas epitaxiadas de InGaAs/InAlAs crecidas sobre substratos (111) de InP

Se ha analizado por microscopía electrónica en transmisión (TEM) la estructura de transistores HEMT basados en un pozo cuántico tensionado de InGaAs/InAlAs crecido sobre un sustrato {111} de InP. Se han observado dislocaciones filiformes y defectos planares que cruzan la capa superior hacia la superficie, así como maclas paralelas a la interficie y grandes complejos defectivos en forma de V que se nuclean unos pocos nanometres por encima de la interficie entre el pozo cuántico y la capa superior que lo confina. La estructura de los defectos es muy diferente de la observada en heteroestructuras similares crecidas sobre sustratos {100}, hecho que sugiere que hay que tener en cuenta consideraciones sobre el proceso mismo de nucleación de los defectos junto con las convencionales relacionadas con el desajuste de redes.

Characteristics of pyridine adsorption on Au(111) and Au(210) by EIS parameters fitting procedure

Some aspects of the application of electrochemical impedance spectroscopy to studies of solid electrode / solution interface, in the absence of faradaic processes, are analysed. In order to perform this analysis, gold electrodes with (111) and (210) crystallographic orientations in an aqueous solution containing 10 mmol dm-3 KF, as supporting electrolyte, and a pyridine concentration varying from 0.01 to 4.6 mmol dm-3, were used. The experimental data was analysed by using EQUIVCRT software, which utilises non-linear least squares routines, attributing to the solid electrode / solution interface behaviour described by an equivalent circuit with a resistance in series with a constant phase element. The results of this fitting procedure were analysed by the dependence on the electrode potential on two parameters: the pre-exponential factor, Y0, and the exponent n f, related with the phase angle shift. By this analysis it was possible to observe that the pyridine adsorption is strongly affected by the crystallographic orientation of the electrode surface and that the extent of deviation from ideal capacitive behaviour is mainly of interfacial origin.

[Pianosonat op. 111 c-moll]

Soitinnus: piano.

Resolución N° 111 del 6 de junio de 2007 ¿Cuales son los presupuestos del requisito de interés legitimo que habilita a la parte a recurrir un acto administrativo de registro?

Servicios registrales

HG 111.70-111.80

Brown sediment with clasts ranging from small to large in size. Clast shape ranges from sub-angular to rounded. Lineations are abundant in this sample. Some rotation structures and comet structures can also be seen in varying amounts. Some organic matter can also be seen.

Performance of correlation functionals in ab initio chemisorption cluster-model calculations: Alkali metals on Si(111)

The performance of different correlation functionals has been tested for alkali metals, Li to Cs, interacting with cluster models simulating different active sites of the Si(111) surface. In all cases, the ab initio Hartree-Fock density has been obtained and used as a starting point. The electronic correlation energy is then introduced as an a posteriori correction to the Hartree-Fock energy using different correlation functionals. By making use of the ionic nature of the interaction and of different dissociation limits we have been able to prove that all functionals tested introduce the right correlation energy, although to a different extent. Hence, correlation functionals appear as an effective and easy way to introduce electronic correlation in the ab initio Hartree-Fock description of the chemisorption bond in complex systems where conventional configuration interaction techniques cannot be used. However, the calculated energies may differ by some tens of eV. Therefore, these methods can be employed to get a qualitative idea of how important correlation effects are, but they have some limitations if accurate binding energies are to be obtained.