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

Authors

Mohammad R. Momeni, New Jersey Institute of Technology
Zeyu Zhang, New Jersey Institute of Technology
Farnaz A. Shakib, New Jersey Institute of Technology

Document Type

Article

Publication Date

1-11-2021

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. This journal is

Identifier

85099576031 (Scopus)

Publication Title

Chemical Communications

External Full Text Location

https://doi.org/10.1039/d0cc07430f

e-ISSN

1364548X

ISSN

13597345

PubMed ID

33332494

First Page

315

Last Page

318

Issue

3

Volume

57

Grant

CHE200007

Fund Ref

National Science Foundation

Recommended Citation

Momeni, Mohammad R.; Zhang, Zeyu; and Shakib, Farnaz A., "Deterministic role of structural flexibility on catalytic activity of conductive 2D layered metal-organic frameworks" (2021). Faculty Publications. 4382.
https://digitalcommons.njit.edu/fac_pubs/4382