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2D_MOFs_Catalysis_Momeni_et_al.pdf.pdf (4.58 MB)

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

submitted on 10.09.2020, 00:40 and posted on 10.09.2020, 08:31 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.


Email Address of Submitting Author


New Jersey Institute of Technology


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

There are no conflicts to declare.