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Computational Modeling Of Molecular-Based Materials For Sustainable Energy


EMSL Project ID
50124

Abstract

The goal of this research project is to model the structures and properties of catalysts formed by metal oxide clusters deposited at the nodes of metal organic frameworks. These materials are used to catalyze reactions related to natural gas conversion from gas to liquid. We also plan to use the high-performance supercomputing facility of the Cascade Supercomputer for computing structural, electronic, electrical and transport properties for inorganic solar cell materials such as perovskites. Finally we plan to study charge transport and spectroscopic properties of different biological systems.

Project Details

Start Date
2017-11-28
End Date
2018-09-30
Status
Closed

Team

Principal Investigator

Laura Gagliardi
Institution
University of Minnesota

Team Members

Jing Xie
Institution
University of Minnesota

Jingyun Ye
Institution
Clarkson University