Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study

Article ID	Journal	Published Year	Pages	File Type
7958805	Computational Materials Science	2016	8 Pages	PDF

Keywords

HDPE NBO QTAIM BCP FMO NNN DFT Gibbs free energy Homo highest occupied molecular orbital silicalite-2 LUMO Natural Bond Orbital Frontier molecular orbital Density functional theory Quantum theory of atoms in molecules Bond critical point High-density polyethylene Chromium Lowest Unoccupied Molecular Orbital

Related Topics

Physical Sciences and Engineering Engineering Computational Mechanics

Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study

Authors

Mehdi Ghambarian, Zahra Azizi, Mohammad Ghashghaee,