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Artículo
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)
We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n nanoparticles with n=4-32. Particular care has been taken on the correct description of their electronic ...
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
Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction
(American Chemical Society, 2016)
Experimental techniques and DFT calculations have been combined to study and compare the effect of the metal-substrate interaction in Cu/TiO2(110) and Cu/CeOx/TiO2(110) catalysts for the water-gas shift (WGS) reaction. ...
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
High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites
(American Chemical Society, 2024)
Thermal and electronic transport properties are the keys to many technological applications of materials. Thermoelectric, TE, materials can be considered a singular case in which not only one but three different transport ...
Artículo
DFT study on the enhancement of isobaric specific heat of GaN and InN nanosheets for use as nanofluids in solar energy plants.
(M, 2023-01-18)
In this work, GaN and InN nanosheets with dodecylamine (DDA) as surfactant have been studied as nanofluids to be used in solar plants. The interactions between the sheets and the surfactants have been performed using ...