What we do:

A brief synopsis of current project in our group is given below. More details on our work are available from our published papers and preprints.

Hydrogen storage in metal hydrides:

We are members of the DOE Metal Hydride Center of Excellence, and in collaboration with other members of this center we are developing metal hydrides for high capacity reversible hydrogen storage. Our work focuses on using quantum chemistry and thermodynamic calculations to screen large number of materials to accelerate experimental treatments of these materials.

Hydrogen purification using metal membranes:

Metal membranes are powerful technology for producing high purity hydrogen. We are using computational methods to screen ternary metal alloys to develop high-flux, poison-resistant membrane materials for large-scale energy applications. This work is being done in collaboration with experimental groups at the Southwest Research Institute (SwRI), the Colorado School of Mines, and the National Energy Technology Laboratory (NETL).

Crystalline nonporous materials for gas separation membranes:

Fabrication and testing of new inorganic membranes requires large amounts of time and resources. Theoretical guidance can play a valuable role in this area by directing experimental efforts to the most promising of the many possible materials that can be considered. We are using atomistic modeling techniques to describe several novel classes of inorganic membranes, focusing on gas separations involving carbon dioxide. This work includes modeling of metal organic frameworks and small pore zeolites. Our experimental partners in this work include the National Energy Technology Laboratory (NETL), the University of Maine, Georgia Tech, and Exxon Mobil.

Carbon nanotubes as high flux membranes:

A number of years ago, atomistic models by our group and others predicted that single walled carbon nanotubes would have exceptional properties if used in gas separation membranes. These predictions have since been experimentally verified, and considerable efforts are now underway to fabricate and control membranes containing carbon nanotubes for practical applications. We are working in collaboration with experimental groups at Lawrence Livermore National Lab and UC Berkeley on these materials.

Fundamental properties of surface catalyzed reactions:

Heterogeneous metal catalyst feature in many large-scale energy applications as well as in other types of chemical processing. "Rational design" of catalyst is a worthy but demanding goal because of the great complexity of practical catalysts. The continues development of fundamental insights into the factors that control surface catalysis has the potential to play an important role in this area. In collaboration with experimental work in Prof. Andrew Gellman's group at Carnegie Mellon University (CMU), we are using quantum chemistry calculations to probe general hypotheses related to the characteristics of transition states during chemical reactions catalyzed be metal surfactants.

Chiral chemistry and separations using chiral surfaces:

Synthesis and separation of enantiopure chemicals is of enormous importance in the pharmaceutical industry. We are studying several classes of solid surfaces that are chiral to aid the development of new materials for applications in chiral chemical processing. These materials include chiral minerals such as quartz, atomically flat metals that are decorated with chrial molecules such as amino acids, and highly stepped metal surfaces that are intrinsically chiral. Our theoretical work on these material is being performed in collaboration with experimental groups at Carnegie Mellon University (CMU) , UC Riverside, and the University of Wisconsin Milwaukee.