Energy Frontier Research Center

The Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME) is funded by the U.S. Department of Energy. The focus of the EFRC is to advance understanding of how acid gases interact with energy-related materials.

UNCAGE-ME seeks to provide a fundamental understanding of acid gas interactions with solid materials through integrated studies of the interaction of key acid gases (CO2, NO2, NO, SO2, H2S) with a broad range of materials. We combine the application of in situ molecular spectroscopic studies of both the surface functionalities and bulk structures of materials relevant to catalysis and separations under relevant environmental conditions with complimentary multiscale computational and theoretical modeling of acid gas interactions with solid matter.  Insights gained by the multi-investigator, multidisciplinary teams will allow us to achieve the following long-term goals:

1.    Develop a deep knowledge base characterizing acid gas interactions applicable to a broad class of materials.

2.    Develop fundamental knowledge allowing practical predictions of materials interacting with complex gas environments on long time scales.

3.    Advance fundamental understanding of the characterization and control of defects in porous sorbents.

4.    Accelerate materials discovery for large-scale energy applications by establishing broadly applicable strategies to extend material stability and lifetime in the presence of acid gases.

Some of the NMR work done at Washington University in Saint Louis involves variable temperature 13C NMR of 13CO2 loaded into a metal-organic framework (MOF) called Mg-MOF-74. The variable temperature work provides insight to the molecular dynamics of CO2 inside the 1-dimensional channels of the MOF. The 13C NMR lineshape changes as a function of CO2 loading and temperature, and probes the dynamics of the CO2 molecules adsorbed in the MOF.

27Al NMR measurements of carbide-derived carbons (CDCs) from Al4C3 have been performed at Washington University in Saint Louis. 27Al is a quadrupolar nucleus (I = 5/2), which means many times high magnetic fields and fast spinning speeds are needed for characterization. We characterized the residual aluminum content of these materials using 27Al MAS NMR with a magnetic field of 13.9 T (600 MHz) and a 2.5 mm Bruker MAS probe capable of high spinning speeds (~35 kHz).