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Mostrando ítems 11-20 de 28
Artículo
Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2
(American Chemical Society, 2019)
The addition of potassium atoms to Cu(111) and Cu/TiO2(110) surfaces substantially enhances the rate for water dissociation and the production of hydrogen through the water-gas shift reaction (WGS, CO + H2O → H2 + CO2). ...
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
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals
(American Chemical Society, 2017)
We report a combined theoretical and experimental investigation of the exchange interactions governing the magnetic behavior of a series of nitronyl nitroxide (NIT)-based Y(III) complexes, i.e., Y(hfac)3(NIT-R)2 with R = ...
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
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
Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
(Wiley, 2018)
The electronic structure and magnetic interactions of three representative members of the breathing crystal Cu(hfac)2LR family, mainly Cu(hfac)2LPr (1), Cu(hfac)2LBu·0.5C8H18 (2) and Cu(hfac)2LBu·0.5C8H10 (3), have been ...
Artículo
Potassium and Water Coadsorption on TiO2(110): OH-Induced Anchoring of Potassium and the Generation of Single-Site Catalysts
(American Chemical Society, 2016)
Potassium deposition on TiO2(110) results in reduction of the substrate and formation of loosely bound potassium species that can move easily on the oxide surface to promote catalytic activity. The results of density ...
Artículo
In situ surface-enhanced infrared spectroscopy study of adenine-thymine co-adsorption on gold electrodes as a function of the pH
(Elsevier, 2018-06-15)
In situ attenuated total reflection surface enhanced infrared absorption spectroscopy (ATR-SEIRAS) has been used to study the co-adsorption of adenine and thymine on gold nanostructured electrodes from D2O and H2O solutions ...
Artículo
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
(Royal Society of Chemistry, 2019)
The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit thermally and optically-induced magnetostructural transitions, similar to the spin-crossover and ...
Artículo
Protein crosslinking improves the thermal resistance of plastocyanin immobilized on a modified gold electrode
(Elsevier, 2018-12)
Increasing the thermal stability of immobilized proteins is a motivating goal for improving the performance of electrochemical biodevices. In this work, we propose the immobilization of crosslinked plastocyanin from the ...