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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 ...