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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
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
submitted on 10.09.2020 and posted on 10.09.2020by 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.