Multiple approach to model unpaired spin density effects in H-ZSM5 zeolite with extra-framework O atom: H-abstraction reaction from methane

• Published in: Computational and theoretical chemistry Vol. 1074; pp. 9 - 18
• Main Authors: Rutigliano, Maria, Sanna, Nico, Palma, Amedeo
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.12.2015
• Subjects: Acidic zeolite; Catalysis; Density Functional Theory; Dispersion energy; MP2; QCISD; Acidic zeolite; Catalysis; Dispersion energy; QCISD; MP2; Density Functional Theory

[Display omitted] •We investigate interaction of CH4 with an extra-framework O atom in acidic zeolite.•The role of unpaired spin density at O atom in H-abstraction is emphasized.•We use different state of the art calculations with two model systems.•We find relatively low energy barrier for H abstra...