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Journal of Computational Methods in Sciences and Engineering(2)
Journal of Physical Chemistry C(2)
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DFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores:Alba Beatriz Vidal, Añez R., Bastardo A., Betancourt P., David Santiago Coll, Del Toro R.S., Joaquin L. Brito, Rodríguez J.A., Velásquez M., 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 oxygen and aluminum defects in β-Si <inf>3</inf>N<inf>4</inf>: Compensation and charge trapping
ArticleAbstract: Formation energies for oxygen and aluminum defects in hexagonal silicon nitride (β-Si3N4) were calcuPalabras claves:Al defects, Charge transitions, Charge traps, Oxygen defects, Silicon clusters, Silicon nitridesAutores:Añez R., Arreghini A., Beyer V., Breuil L., Czernohorsky M., David Santiago Coll, Degraeve R., Elliott S.D., Grillo M.E., Rodríguez J.A., Shariq A., Suhane A.Fuentes: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:googlescopusFirst-principles study of the nature of small nickel sulfide particles
ArticleAbstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a bPalabras claves:Atoms in molecules, density functional theory, Electrostatic potential, First-principles atomic thermodynamic, Hydrodesulfurization, Nickel sulfide particlesAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusEffect of the environment on the hydroxyl density of α-quartz (1 1 1)
ArticleAbstract: The temperature dependence of the hydroxyl density of silicon oxide is assessed by estimating the GiPalabras claves:Autores:David Santiago Coll, Grillo M.E., Rodríguez J.A.Fuentes:scopus