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Artículo
Understanding the active sites of boron nitride for CWPO: An experimental and computational approach
(Elsevier, 2021)
Hexagonal boron nitride (h-BN) has been explored as a catalyst for degrading persistent organic pollutants in wastewater by Catalytic Wet Peroxide Oxidation (CWPO). Herein, the superior activity of the h-BN on the ...
Artículo
Comprehensive Experimental and Theoretical Study of the CO + NO Reaction Catalyzed by Au/Ni Nanoparticles
(American Chemical Society, 2019)
The catalytic and structural properties of five different nanoparticle catalysts with varying Au/Ni composition were studied by six different methods, including in situ X-ray absorption spectroscopy and density functional ...
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
Optoelectronic properties of Ag2S/graphene and FeS2/ graphene nanostructures and interfaces: A density functional study including dispersion forces
(Springer, 2022)
The optoelectronic properties of several Ag2S/graphene and FeS2/graphene nanostructures are examined through density functional theory calculations including dispersion forces. First, we analyzed the electronic structure ...
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
Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface
(Elsevier, 2021)
The adsorption and dissociation of CO2 on TiO2(110), CeOx/TiO2(110) and Pt/CeOx/TiO2(110) surfaces has been examined using Ambient Pressure X-ray Photoelectron Spectroscopy (AP-XPS). The substrates under study exhibited ...
Artículo
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
(Wiley, 2019-06-07)
Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. ...