Cluster modeling and coordination structures of Cu+ ions in Al-incorporated Cu-MEL catalysts – a density functional theory study
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چکیده
منابع مشابه
Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study
Coordination of Cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the B3LYP/6-311+G* and B3LYP/Def2-TZVP levels of theory using molecular models of the active site. The symmetrical coordination of Cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6MR) sites of t...
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Dimethyl carbonate (DMC) and dimethoxy methane (DMM) are of commercial interest because they are good fuel additives and building blocks for organic synthesis. Both products can be produced using Cu-exchanged ZSM-5 and Y from a mixture containing O2, CO, and CH3OH. Experimental studies done in our research group [1,2] have shown that at identical reaction conditions, very different product sele...
متن کاملcoordination and siting of cu+ ion adsorbed into silicalite-2 porous structure: a density functional theory study
coordination of cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the b3lyp/6-311+g* and b3lyp/def2-tzvp levels of theory using molecular models of the active site. the symmetrical coordination of cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6mr) sites of t...
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Multiplane shear deformation behaviour in face-centred cubic metals, aluminium and copper, is studied and empirical many-body potential results are directly compared with ab initio electronic structure calculations. An analysis of stress–displacement, atomic relaxation, and gamma-surface for {111}〈112̄〉 shear indicates that the potential for copper proposed by Mishin is able to capture the essen...
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ژورنال
عنوان ژورنال: Journal of the Mexican Chemical Society
سال: 2017
ISSN: 2594-0317,1870-249X
DOI: 10.29356/jmcs.v61i1.122