Deterministic role of structural flexibility on catalytic activity of conductive 2D layered metal-organic frameworks

Mohammad R. Momeni; Zeyu Zhang; Farnaz A. Shakib

doi:10.1039/d0cc07430f

Deterministic role of structural flexibility on catalytic activity of conductive 2D layered metal-organic frameworks

Mohammad R. Momeni, Zeyu Zhang, Farnaz A. Shakib

Chemistry and Environmental Science

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

A combined quantum mechanics and classical molecular dynamics approach is used to unravel the effects of structural deformations and heterogeneity on catalytic activity of 2D π-stacked layered metal-organic frameworks. Theory predicts that the flexible nature of these materials creates a complex array of catalytically active sites for oxidative dehydrogenation of propane. Using an ensemble approach and oxygen bond formation energy, as an excellent probe, we investigate the catalytic activity down to the single active site level.

Original language	English (US)
Pages (from-to)	315-318
Number of pages	4
Journal	Chemical Communications
Volume	57
Issue number	3
DOIs	https://doi.org/10.1039/d0cc07430f
State	Published - Jan 11 2021

All Science Journal Classification (ASJC) codes

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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abstract = "A combined quantum mechanics and classical molecular dynamics approach is used to unravel the effects of structural deformations and heterogeneity on catalytic activity of 2D π-stacked layered metal-organic frameworks. Theory predicts that the flexible nature of these materials creates a complex array of catalytically active sites for oxidative dehydrogenation of propane. Using an ensemble approach and oxygen bond formation energy, as an excellent probe, we investigate the catalytic activity down to the single active site level.",

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AU - Zhang, Zeyu

AU - Shakib, Farnaz A.

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N2 - A combined quantum mechanics and classical molecular dynamics approach is used to unravel the effects of structural deformations and heterogeneity on catalytic activity of 2D π-stacked layered metal-organic frameworks. Theory predicts that the flexible nature of these materials creates a complex array of catalytically active sites for oxidative dehydrogenation of propane. Using an ensemble approach and oxygen bond formation energy, as an excellent probe, we investigate the catalytic activity down to the single active site level.

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Deterministic role of structural flexibility on catalytic activity of conductive 2D layered metal-organic frameworks

Abstract

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