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Journal of Physical Chemistry C(3)
Journal of Molecular Catalysis A: Chemical(2)
Angewandte Chemie - International Edition(1)
Journal of Physical Chemistry B(1)
Physical Chemistry Chemical Physics(1)
Atoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites
ArticleAbstract: The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network ofPalabras claves:Atoms in molecules theory, density functional theory, Molybdenum sulfide catalystAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopusCorrelation of the topology of the electron density of pyrite-type transition metal sulfides with their catalytic activity in hydrodesulfurization
ArticleAbstract:Palabras claves:Autores:Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. ArayFuentes:scopusFirst principles study of low miller index RuS<inf>2</inf> surfaces in hydrotreating conditions
ArticleAbstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the GPalabras claves:Autores:Alba Beatriz Vidal, David Santiago Coll, Grillo M.E., Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusFirst-principles study of the nature of niobium sulfide catalyst for hydrodesulfurization in hydrotreating conditions
ArticleAbstract: For the metal-edge of pure NbS2 catalyst mixed with Mo and promoted with V, Fe, Co, and Ni, densityPalabras claves:Autores:Alba Beatriz Vidal, Cecilia A. Paredes, David Santiago Coll, Dick Zambrano Salinas, Eduardo V. Ludeña, Henriquez F., Jímenez D.M., Mauricio Heriberto Cornejo, P. Iza, Peter Iza, Yosslen R. ArayFuentes:googlescopusNature of the Active Sites of Molybdenum-Based Catalysts and Their Interaction with Sulfur- and Nitrogen-Containing Molecules Using the Quantum Theory of Atoms in Molecules and the Molecular Electrostatic Potential
ArticleAbstract: Density-functional theory (DFT), morphologic, and quantum theory of atoms in molecules (QTAIM) studiPalabras claves:Autores:Yosslen R. ArayFuentes:scopusNature of the Lewis acid sites on molybdenum and ruthenium sulfides: An electrostatic potential study
ArticleAbstract: The energy of formation and the Lewis acid strength of sulfur vacancies or coordinative unsaturatedPalabras claves:Autores:Coll S., Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. ArayFuentes:scopusNature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies
ArticleAbstract: The nature of the active sites on the NiMoS catalyst was explored using the combination of the atomsPalabras claves:Atoms in molecules theory, DFT, Electrostatic potential, HDS, NiMoSAutores:Alba Beatriz Vidal, Coll S., Rodríguez J.A., Yosslen R. ArayFuentes:scopusStability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles
ArticleAbstract: The hydrogenolysis reaction catalyzed by a transition metal solid catalyst is a potential way to traPalabras claves:Autores:David Santiago Coll, Delbecq F., Sautet P., Yosslen R. ArayFuentes:scopus