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"... Factors influencing the charge distribution on PdxPty bimetallic nanoparticles Factores que influyen en la distribución de carga en nanopartículas bimetálicas de PdxPty ..."
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Factors influencing the charge distribution on PdxPty bimetallic nanoparticles Factores que influyen en la distribución de carga en nanopartículas bimetálicas de PdxPty
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"... Ubiquinol affects the expression of genes involved in PPARα signalling and lipid metabolism without changes in methylation of CpG promoter islands in the liver of mice ..."
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Ubiquinol affects the expression of genes involved in PPARα signalling and lipid metabolism without changes in methylation of CpG promoter islands in the liver of mice
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"... 1.2. Major types of adipose and their transcriptional characteristics.............................2 1.3. Brown and white fat differences.......................................................2 ..."
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1.2. Major types of adipose and their transcriptional characteristics.............................2 1.3. Brown and white fat differences.......................................................2
Open Access First-principles study of half-metallicity in semihydrogenated
"... Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding pz orbitals of carb ..."
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Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding pz orbitals of carbon atoms, which cause the flat bands to satisfy the Stoner criterion. On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets. It induces the down shift of the Fermi level and the halfmetallicity in semi-hydrogenated sheets. Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems.
Predicting Electronic Structure in Tricalcium Silicate Phases with Impurities Using First-Principles
"... ABSTRACT: Tricalcium silicate (Ca3SiO5) is heavily used in industry as it is the most predominant constituent in Portland cement clinkers. In this work, using ab-initio calculations, we assess the ability of a large selection of substitutions to modify the electronic structure in the M3 polymorph of ..."
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ABSTRACT: Tricalcium silicate (Ca3SiO5) is heavily used in industry as it is the most predominant constituent in Portland cement clinkers. In this work, using ab-initio calculations, we assess the ability of a large selection of substitutions to modify the electronic structure in the M3 polymorph of tricalcium silicate. We demonstrate the relation between electronic structure, hybridization of the impurity orbitals, and charge transfer from impurity atoms to the bulk material. Our work suggests that charge localization upon introducing impurities can passivate the reactive sites and several such substitutions are identified. Tricalcium silicate (Ca3SiO5 or C3S) is considered to be the most predominant compound in ordinary Portland cement clinkers, at ∼50−70 wt %.1,2 C3S is usually chemically modified upon substituting with impurities, forming a solid solution
Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces
"... ABSTRACT: We use density functional theory to examine structure− activity relationships of small vanadia clusters supported on anatase TiO2(001) and rutile TiO2(110) surfaces. A thermodynamic analysis indicates that the vanadia monomer cluster can be stabilized on the anatase TiO2(001) surface in a ..."
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ABSTRACT: We use density functional theory to examine structure− activity relationships of small vanadia clusters supported on anatase TiO2(001) and rutile TiO2(110) surfaces. A thermodynamic analysis indicates that the vanadia monomer cluster can be stabilized on the anatase TiO2(001) surface in a catalytically relevant oxygen environment. On the other hand, vanadia clusters tend to aggregate into dimers on the rutile TiO2(110) surface because this surface binds the monomer less strongly as compared to anatase. Hydrogen adsorption is found to be exothermic on the vanadia monomer adsorbed on both supports, enhanced by a charge transfer between the adsorbate and the substrate. There is no such charge transfer on vanadia dimers and tetramers, where the hydrogen adsorption energies are similar to that on the single crystal V2O5(001) surface. The improved catalytic performance of the anatase support can be attributed to the ability of this surface to stabilize the catalytically active vanadia monomer clusters.
