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Materials Science Division

Molecular Materials

The research carried out in the Molecular Materials Group focuses on the design and discovery of new materials for advanced energy storage systems and catalysis for energy conversion.
Illustration of down-selection of candidate molecules for electrical energy storage electrolytes based on high-throughput quantum chemical calculations.

The Group is involved in closely integrated theoretical and experimental research that encompasses computations, characterization, and synthesis.

The Molecular Materials Group research focuses on the design and discovery of new materials for advanced energy storage and the frontiers of catalysis. The research encompasses computational, characterization, and synthesis.

State-of-the-art computational approaches are used to understand materials properties leading to predictive design of new materials with desired properties. The approaches we use include electronic structure methods such as density functional theory and highly accurate wave-function-based methods, quantum Monte Carlo methods, and classical molecular dynamics. We also are using large training databases and machine learning for predictions of new energy storage and catalytic materials.

Our recent computational research topics have included:

  • lithium-ion battery materials
  • beyond lithium-ion systems including lithium-air and lithium-sulfur
  • redox flow batteries materials
  • electrocatalysis
  • catalytic properties of nanoparticles and subnanometer clusters
  • biomass catalysis
  • ab-initio modeling of degradation of nuclear waste forms
  • reactive synthesis of metastable materials
  • structures of conducting oxide interfaces.

Our capabilities in synthesis and characterization are focused on new battery materials for beyond Li ion batteries. In particular we seek a fundamental understanding of new classes of materials based on supported size- and composition-specific metal clusters that could form the foundation of the next generation of energy storage and conversion systems. We have unique capabilities to synthesize well-defined small metal clusters of specific size and composition and have demonstrated that such clusters deposited on the right type of support can be highly active and selective for a variety of heterogeneous catalytic and electrocatalytic reactions. These new materials are being used for catalytic reactions such as carbon dioxide reduction, propylene epoxidation, and Li-air batteries. We use in situ and ex situ techniques for characterization at the Advance Photon Source (APS) to gain a fundamental understanding of the properties of the new materials.

Members of our group participate in a variety of DOE research centers including the Joint Center for Energy Storage Research (JCESR), the Consortium for Computational Physics and Chemistry (CCPC) and Center for Electrical Energy Storage (CEES), an Energy Frontier Research Center.


Materials Science General Inquiries


Molecular Materials Scientific Publications

Sharing the results of research through publications supports scientific collaboration and fosters innovation.


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