Resumen

GHAMBARIAN, Mehdi; AZIZI, Zahra  y  GHASHGHAEE, Mohammad. Cluster modeling and coordination structures of Cu+ ions in Al-incorporated Cu-MEL catalysts - a density functional theory study. J. Mex. Chem. Soc [online]. 2017, vol.61, n.1, pp.1-13. ISSN 1870-249X.

A density-functional-based cluster modeling was implemented on the Al-incorporated Cu-MEL zeolite catalyst (Cu-ZSM-11) to probe the electronic, energetic and structural features of the active sites of the catalyst at the B3LYP/6-311+G* and M06/Def2-TZVP levels. The HOMO-LUMO energy gap fell into the range of 3.31-5.15 eV at TD-BH&HLYP/6-311+G* with the lowest magnitude for the I-Cu and M1-Cu clusters. Population-averaged values for the exchange enthalpy and binding energy were also calculated, being approximately 125 and 171 kcal/mol, respectively.

Palabras llave : Copper; MEL zeolite; DFT modeling; ZSM-11 catalysts; QTAIM.

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