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Computational study of the adsorption of phosphates as wastewater pollutant molecules on faujasites
ArticleAbstract: The adsorption of sodium dihydrogen phosphate (NaH2PO4) onto X-and Y-type faujasite zeolites was comPalabras claves:Adsorption, DFT, Faujasite, phosphate, Wastewater treatmentAutores:Luis Fernando Capa-Cobos, Silvia González Pérez, Ximena V. Jaramillo-FierroFuentes:scopusA DF-vdW study of the CH<inf>4</inf> adsorption on different Ni surfaces
ArticleAbstract: A systematic density functional (DF) theory based study of methane (CH 4) adsorption on the three loPalabras claves:DFT, Dispersión, Methane, NiAutores:Illas F., Juan Fernando García, Silvia González Pérez, Viñes F., Yody ErazoFuentes:scopusA systematic density functional study of ordered sulfur overlayers on Cu(1 1 1) and Ag(1 1 1): Influence of the adsorbate coverage
ArticleAbstract: The interaction of atomic S with the Cu(1 1 1) and Ag(1 1 1) surfaces has been studied using densityPalabras claves:Chemisorption, Copper, coverage, DFT, Poison, Promoter, SILVER, SulfurAutores:Illas F., May M., Silvia González PérezFuentes:googlescopusDft study of methylene blue adsorption on zntio<inf>3</inf> and tio<inf>2</inf> surfaces (101)
ArticleAbstract: The search for alternative materials with high dye adsorption capacity, such as methylene blue (MB),Palabras claves:Adsorption, DFT, Methylene blue, TiO 2, ZnTiO 3Autores:Luis Fernando Capa, Medina F., Silvia González Pérez, Ximena V. Jaramillo-FierroFuentes:scopusDehydrochlorination of PCDDs on SWCN-Supported Ni<inf>10</inf> and Ni<inf>13</inf> Clusters, a DFT Study
ArticleAbstract: Polychlorinated dibenzo-p-dioxins (PCDDs) are known to be a group of compounds of high toxicity forPalabras claves:clusters, dehydrochlorination, DFT, dibenzo-p-dioxins, nanotubes, nickelAutores:Arianna Jimbo, César H. Zambrano, Martha Porras, Silvia González PérezFuentes:scopusCO adsorption on monometallic Pd, Rh, Cu and bimetallic PdCu and RhCu monolayers supported on Ru(0 0 0 1)
ArticleAbstract: This work presents a systematic periodic density functional study of the changes in CO adsorption onPalabras claves:Bimetallic, CO adsorption, Cu, DFT, PD, PdCu, Rh, RhCu, Supported monolayersAutores:Illas F., Silvia González PérezFuentes:googlescopusFeatures and catalytic properties of RhCu: A review
Book PartAbstract: The study of bimetallic catalysts has scientific and technologic importance because of special catalPalabras claves:Bimetallic, Catalysis, DFT, RhCuAutores:C. Sousa, F. Illas, Illas F., S. Gonzalez Perez, Silvia González Pérez, Sousa C.Fuentes:googlerraaescopus[Cu(C3H3N3S3)3] Adsorption onto ZnTiO3/TiO2 for Coordination‐Complex Sensitized Photochemical Applications
ArticleAbstract: Currently, the design of highly efficient materials for photochemical applications remains a challenPalabras claves:adsorp-tion, coordination‐polymers, DFT, photocatalysis, Photosensitization, SemiconductorsAutores:Karol Hernández, Silvia González Pérez, Ximena V. Jaramillo-FierroFuentes:scopusPromoter and poisoning effects on NO-catalyzed dissociation on bimetallic RhCu(111) surfaces
ArticleAbstract: A systematic density functional study of NO dissociation on Rh(111), Cu(111), and two different RhCuPalabras claves:Bimetallic, Cu(111), DFT, NO dissociation, Rh(111), RhCuAutores:Illas F., Silvia González Pérez, Sousa C.Fuentes:googlescopus