Mostrando 4 resultados de: 4
Filtros aplicados
Subtipo de publicación
Article(4)
Publisher
Applied Surface Science(1)
International Journal of Quantum Chemistry(1)
Journal of Computational Methods in Sciences and Engineering(1)
Microporous and Mesoporous Materials(1)
Área temáticas
Química física(3)
Química inorgánica(3)
Tecnología de productos químicos industriales(2)
Física aplicada(1)
Ingeniería química(1)
Conversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study
ArticleAbstract: ONIOM(DFT:PM3) calculations were analyzed here in order to examine if, and how the isolated BrønstedPalabras claves:DME, NH adsorption 3, ONIOM, SAPO, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusDFT thermodynamic study of the adsorption of CO<inf>2</inf> and H<inf>2</inf>O on W<inf>3</inf>O<inf>x</inf>/M(1 1 1) (x = 6 or 9 and M = Cu, Ag or Au). Insight for the water-gas shift reaction
ArticleAbstract: DFT calculations were performed to study the adsorption of CO2 and H2O on the inverse W3Ox/M(1 1 1)Palabras claves:CO 2, H O 2, Inverse WO /M(111) catalysts 3, water-gas shift reactionAutores:Alba Beatriz Vidal, Añez R., Hurtado-Aular O., Peña-Mena J.L., Sierraalta A.Fuentes:scopusTheoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts
ArticleAbstract: In this study, we carried out two-layer ONIOM calculations to determine the energy changes for the gPalabras claves:Autores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopusNew theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO-11 molecular sieve
ArticleAbstract: ONIOM(DFT:PM3) calculations were carried out to investigate and characterize possible acid sites ofPalabras claves:acid sites, Adsorption, ONIOM, SAPO-11, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopus