Zobrazeno 1 - 10
of 90
pro vyhledávání: '"Anibal Sierraalta"'
Autor:
Anibal Sierraalta
Se realizaron cálculos híbridos Mecánica Cuántica: Mecánica Molecular (QM:MM) para determinar cómo influye el átomo de Ti en la acidez tipo Lewis del Co (III) en el catalizador CoTiAPO-5. Los resultados revelaron que la adsorción en la superf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee60134c927b3f554fb5d3a66e768e03
Publikováno v:
Repositorio Universidad Regional Amazónica
Universidad Regional Amazónica
instacron:IKIAM
Universidad Regional Amazónica
instacron:IKIAM
Quantum chemistry calculations were carried out using the ONIOM2 methodology at two different levels of calculation, B3LYP for the high level and UFF for the low level. These calculations were performed on Cu/SAPO-11, NO–Cu/SAPO-11, NH3–Cu/SAPO-1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ff39db444279d3d0f82569221f39db7
http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423
http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/423
Publikováno v:
Surface Science. 714:121907
A periodic DFT+U study about the adsorption of Cu, Ag, or Au on the monoclinic and hexagonal (001) surface of WO3 is presented. The scope is to elucidate the changes in the electronic structure of these materials upon adsorption of Cu, Ag and Au, and
Publikováno v:
Applied Surface Science. 404:216-229
A periodic DFT approach was used to study the energetic, electronic and structural changes produced by the V, Fe and Ni sub layer doped of the MgO (100) and BaO (100) surfaces and the effect of these changes over the adsorption of NO and NO 2 . Resul
Publikováno v:
Journal of Computational Methods in Sciences and Engineering. 17:89-96
Publikováno v:
Applied Catalysis A: General. 526:53-61
ONIOM calculations have been carried out to determine geometries, adsorption energies and vibrational frequencies of CO on Au 2 and Au 4 -exchanged mordenite catalysts (Au 2 /MOR and Au 4 /MOR) using DFT with the B3LYP and ω B97X-D functionals. We c
Publikováno v:
Computational and Theoretical Chemistry. 1084:133-139
The M05 and M06 family of functionals were tested in the study of the interaction of five aromatic compounds with a Zn-porphyrin model and their results were compared with those obtained with dispersive functionals (APFD and B97D3), B3LYP and the MP2
Publikováno v:
Applied Surface Science. 531:147337
DFT calculations were performed to study the adsorption of CO2 and H2O on the inverse W3Ox/M(1 1 1) catalysts (x = 6 and 9, M = Cu, Ag and Au). Upon adsorption of W3Ox on Cu(1 1 1), Ag(1 1 1) and Au(1 1 1), the results indicate that the stoichiometry
Publikováno v:
Surface Science. 694:121558
Water adsorption on the (001) and (100) surfaces of monoclinic and hexagonal WO3 was studied using a periodic DFT approach. The results showed that dissociation of water on these surfaces is less energetically favourable than molecular adsorption and
Publikováno v:
Applied Surface Science. 506:144719
DFT periodic calculations were carried out in order to gain more insight in relation with the stability of the (0 0 1) and (1 0 0) surfaces of the hexagonal WO3. These surfaces display an uncommon instability which could be attributed to their high p