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The α-WC(0001) Surface as a Hydrogen Sponge: A First Principle Study of H2 Dissociation and Formation of Low and High Coverages
Tungsten carbide (WC) displays a Pt-like behavior in catalysis, applied in hydrogenation processes. Numerous theoretical studies have modeled the behavior and use of adsorbed hydrogen without obtaining a general picture, ...
SPIN: [S]imple [P]ython [I]pywidgets [N]otebook interface to obtain the optoelectronic properties of materials employing DFT
The Simple Python Ipywidgets Notebook interface to obtain the optoelectronic properties of materials (SPIN) is an open source graphical user interface that allows users to work with standard SIESTA files and perform ...
Electronic and magnetic properties of stacked graphene quantum dots
The electronic properties of vertically coupled stacked graphene quantum dots (GQDs) of triangular shape are investigated using density functional theory, including the influence of applied electric field. Both bilayer and ...
Changes in fundamental and catalytic properties of β-molybdenum carbide decorated by a single atom of Fe, Co, Ni and Cu
The interaction of single Fe, Co, Ni, and Cu atoms with polar terminations of orthorhombic Mo2C(0 0 1) surface has been investigated at low surface coverage by using density functional theory. Calculations indicate high ...
DFT analysis of phosphorene and oxidized phosphorene as Cu2+ adsorbent materials from aqueous solution [Análisis DFT de fosforeno y fosforeno oxidado como materiales adsorbentes de Cu2+ a partir de una solución acuosa]
We conducted a systematic study using the density functional theory (DFT) to provide a better understanding of the role of oxygen concentration in pristine phosphorene during Cu2+ adsorption in aqueous systems. The electronic ...
Impact of single Pt atom adsorption on fundamental properties of blue phosphorene and its activity toward hydrogen evolution reaction
The adsorption of single H atom and H2 on blue phosphorene monolayer with and without Pt atom adsorbed on the surface has been investigated using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation ...
Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods
Atorvastatin (ATV) inhibits the HMG-CoA reductase. This compound is believed to exhibit high radical scavenging abilities against lipoprotein oxidation, warranting an investigation of its antioxidant capacity. In this study ...
Impact of different structural defects on fundamental properties of blue phosphorene nanotubes
Using density functional theory, we present the effect of different structural defects on electronic and optical properties of blue phosphorene nanotubes of both armchair and zigzag chirality. In addition, we have considered ...
Convoluted Magnetoresistance and Magnetic Reversal Processes in Ni–Fe Segmented Cylindrical Nanodots with Tunable Size and Composition for Technological Applications
Due to their unique properties, bi-segmented systems are currently used in several technological applications such as sensing devices, high density magnetic data storage systems, spintronics and microelectromechanical ...