Exploring mechanistic routes for light alkane oxidation with an iron–triazolate metal–organic framework
Abstract
An iron–triazolate metal–organic framework (MOF) is computationally investigated for the catalytic oxidation of strong C–H bonds. The MOF is predicted to form reactive iron-oxo active sites, and design rules to guide future experiments are discussed.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d2cp00963c
Entities
People
- Andrew S Rosen
- Justin M Notestein
- Randall Q. Snurr
Organizations
- Northwestern University
- Office of Basic Energy Sciences
- United States Department of Energy