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Flexible and Responsive Nature of 2D Layered Conductive Metal-Organic Frameworks Determine Their Catalytic Activity in Oxidative Dehydrogenation of Propane

preprint
submitted on 10.09.2020 and posted on 10.09.2020 by Mohammad R. Momeni, Zeyu Zhang, Farnaz A. Shakib
A multi-faceted approach is introduced for investigating the effects of intrinsic and guest(water)-induced structural transformations/deformations and heterogeneity on catalytic activity of the 2D π-stacked layered Co3(HTTP)2, HTTP = hexathiotriphenylene, metal-organic framework. Through comprehensive molecular dynamics simulations coupled with periodic and cluster electronic structure calculations, we uncover a complex array of catalytically active sites in 2D Co3(HTTP)2 MOF which would have been entirely missed if conventional static electronic structure methods were to be employed.

History

Email Address of Submitting Author

mrmomenitaheri@gmail.com

Institution

New Jersey Institute of Technology

Country

United States

ORCID For Submitting Author

0000-0002-7731-5823

Declaration of Conflict of Interest

There are no conflicts to declare.

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