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Mostrando ítems 11-20 de 27
Tesis Doctoral
Propiedades optoelectrónicas de óxidos y sulfuros metálicos
(2019-05-22)
En esta tesis se ha llevado a cabo un estudio basado en la teoría del funcional de la densidad sobre las propiedades estructurales y optoelectrónicas de materiales nanoestructurados usados como captores de energía en celdas ...
Artículo
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
(American Chemical Society, 2017)
The essential role of oxygen in enabling heterogeneously catalyzed Glaser-Hay coupling of phenylacetylene on Ag(100) was elucidated by STM, laboratory and synchrotron photoemission, and DFT calculations. In the absence of ...
Artículo
First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
(Springer Verlag, 2017)
Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ability for a sensitizer to harvest light photons and inject the excited electrons into a photoanode, ...
Artículo
Surface oxygen vacancies in gold based catalysts for CO oxidation
(RSC Publishing, 2014)
Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional Theory calculations are used to investigate the role and dynamics of surface oxygen vacancies in the ...
Artículo
Origin of the vibrational shift of CO chemisorbed on Pt(111)
(American Institute of Physics Publising LLC, 1995)
Ab initio self-consistent field and complete active space self-consistent field cluster-model wave functions have been obtained for a CO-Pt4 cluster model simulating the atop interaction of CO on Pt(111). The origin of the ...
Tesis Doctoral
Ceria for all seasons
(2013)
Within this chapter we have tried to highlight the importance, versatility and potential of ceria-based materials. We have seen how it is possible to tailor its properties modifying the synthesis process. Moreover, ceria ...
Artículo
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022-06)
Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low thermal conductivity. However, the nature of this behaviour is still under debate. Understanding the ...
Artículo
Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
(American Chemical Society, 2022)
Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric figures of merit must be increased for practical applications. Understanding their thermal ...
Artículo
Optical absorption and nonradiative decay mechanism of E′ center in silica
(American Physical Society, 1998)
We report ab initio configuration interaction calculations on the optical transitions of the E′ center, a hole trapped at an oxygen vacancy, ( - O)3Si• +(O - )3, in silica. We found two competing excitation mechanisms: (1) ...
Artículo
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells
(Royal Society of Chemistry, 2017)
Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally isolate the effect of each of them on the adsorption spectra of the system, we have modeled different ...