Catalysis from Metalated Zr6- and Hf6-Based Metal-Organic Frameworks
EMSL Project ID
48848
Abstract
We would like to use the Cascade supercomputer to compute the structures, spectroscopic properties, and reactive capabilities of Zr6 based Metal-Organic Frameworks (MOFs) functionalized with metal precursors through atomic layer deposition (ALD). We will use periodic density functional theory (DFT) with the generalized gradient approximation (GGA) functional PBE to compute periodic structures for each bare and metalated MOF, and then perform cluster calculations for the more expensive infrared (IR) spectra and reaction pathway calculations. The catalytic mechanisms of multiple reactions will then be computed and the effectiveness of each metal precursor and MOF topology compared. This work will provide predictions of catalytic efficacy of metalated MOFs, and provide the computational community with benchmarks for future calculations.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2015-10-01
End Date
2017-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members