C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

Matthew C. Simons, Manuel A. Ortuño, Varinia Bernales, Carlo Alberto Gaggioli, Christopher J. Cramer, Aditya Bhan, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Cluster-based density functional theory calculations show that energy barriers for the dissociative adsorption of propane on two-cation, Co-M oxide clusters supported on Zr-based nodes of NU-1000, a metal-organic framework material, vary from 57 to 9 kcal mol-1 based on the identity of the dopant. Systematic changes in spin density and positive partial charge on oxygen atoms bridging the two metal atoms (Co-O-M) are noted upon addition of dopants to cobalt, with increasing values of both giving lower enthalpic barriers to C-H scission. These observed correlations can be rationalized in terms of concepts applicable to bulk systems and provide target materials for synthesis.

Original languageEnglish (US)
Pages (from-to)2864-2869
Number of pages6
JournalACS Catalysis
Volume8
Issue number4
DOIs
StatePublished - Apr 6 2018

Bibliographical note

Funding Information:
This work was supported by the Inorganometallic Catalyst Design Center, an EFRC funded by the DOE, Office of Basic Energy Sciences (DE-SC0012702). The authors acknowledge the Minnesota Supercomputing Institute (MSI) at the University of Minnesota for providing computational resources.

Publisher Copyright:
© 2018 American Chemical Society.

Fingerprint Dive into the research topics of 'C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level'. Together they form a unique fingerprint.

Cite this