Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol

Melissa Barona, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


Density functional theory is used to study the tunability of trigonal prismatic SBUs found in metal-organic frameworks (MOFs) such as MIL-100, MIL-101, and PCN-250/MIL-127 of chemical composition M3+2M2+(μ3-O)(RCOO)6 for the partial oxidation of methane to methanol. We performed a combinatorial screening by varying the composition of the trimetallic node (M13+)2(M22+) (where M1 and M2 = V, Cr, Mn, Fe, Co, and Ni) and calculated the reaction pathway on both M1 and M2 sites. The systematic replacement of metals in the trimetallic cluster allowed us to study the influence of spectator atoms on the catalytic activity of a specific metal site in the cluster toward the N2O activation and C-H bond activation steps of the reaction. In the screening, we identified the top-performing node compositions with predicted barriers lower than those already reported for experimentally tested MOFs with trigonal prismatic SBUs. This work demonstrates the opportunity to tune the catalytic activity of MOFs for redox reactions by changing their metal node composition.

Original languageEnglish (US)
Pages (from-to)28217-28231
Number of pages15
JournalACS Applied Materials and Interfaces
Issue number25
StatePublished - Jun 24 2020


  • C-H bond activation
  • catalysis
  • density functional theory
  • metal-organic framework
  • methane
  • methanol
  • partial oxidation

ASJC Scopus subject areas

  • Materials Science(all)


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