David Sholl, Ph.D.

Energy Sustainability
Georgia Institute of Technology
Recruited: 2008

David Sholl’s foundational research makes his colleagues’ research faster and better – it speeds up the search for new technologies to support energy sustainability, energy independence and climate stability.
Sholl uses computational modeling to screen thousands – sometimes millions – of inorganic compounds. These screenings isolate the materials that hold the greatest potential to perform a desired job.
For example, engineers believe hydrogen-based fuel cells would be ideal to power cars, but such technology will be impractical until scientists develop a better way to store hydrogen. Sholl’s group built models to examine metal hydrides – compounds binding hydrogen to metal – seeking the best hydride candidates to store and release large quantities of hydrogen. The most promising hydrides identified in Sholl’s lab are now being studied by other research groups around the world.
Sholl also investigates materials that can be used to capture carbon dioxide. In a process modeling study, Sholl found that a carbon dioxide removal unit could feasibly capture 1,000 tons of CO2 each year directly from ambient air, at a cost of less than $100 per ton. If such a system were implemented, the captured gas would likely be used in commercial settings, such as in oil recovery applications or to grow algae to be used as biofuel.
Sholl also is developing technologies to capture carbon dioxide from flue gases in power plants. Several involve combining advanced nanoporous materials with scalable polymer-based materials. Someday, one or more of these technologies could capture CO2 on a large scale – and at a low cost.
A nanoporous material with consistently sized pores has the property of letting only certain substances pass through, while blocking others.


  • Hydrogen purification using metal membranes. Metal membranes are a powerful technology for producing high-purity hydrogen. Lab uses computational methods to screen ternary metal alloys to develop high-flux, poison-resistant membrane materials for large-scale energy applications. This work is in collaboration with experimental groups at the Southwest Research Institute, the Colorado School of Mines, and the National Energy Technology Laboratory.
  • Crystalline nanoporous materials for gas separation membranes. Fabrication and testing of new inorganic membranes requires large amounts of time and resources. Theoretical guidance directs experimental efforts to the most promising of the many possible materials that can be considered. This work utilizes atomistic modeling techniques to describe several novel classes of inorganic membranes, focusing on gas separations involving carbon dioxide or fuel-related chemicals. This work includes modeling of metal organic frameworks and small pore zeolites.  This work involves multiple collaborative partners at Georgia Tech.
  • Fundamental properties of surface catalyzed reactions. Heterogeneous metal catalysts feature in many large-scale energy applications as well as in other types of chemical processing. "Rational design" of catalysts is a worthy but demanding goal because of the great complexity of practical catalysts. The continued 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 Carnegie Mellon University, the lab uses quantum chemistry calculations to probe general hypotheses related to the characteristics of transition states during chemical reactions catalyzed be metal surfactants. 

Choosing Georgia

Sholl was attracted to the opportunity for interdisciplinary collaboration at Georgia Tech and with other Georgia institutions.