Computationally guided design of multicomponent materials for electrocatalytic cascade reactions

Project Personnel

Michael Janik

Principal Investigator

Pennsylvania State University


Eranda Nikolla

Wayne State University


Suljo Linic

University of Michigan, Ann Arbor


Will Medlin

University of Colorado at Boulder


Funding Divisions

Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET), Division of Chemistry (CHE)

In order to support world needs, we depend on certain commercial reaction systems that consume a significant fraction of the world's energy resources, such as for the production of ammonia fertilizers from nitrogen gas. Improving upon this energy-costly situation through application of new catalyst materials is a daunting challenge, however. This project will develop new multicomponent catalyst materials that will allow greater efficiency in energy-demanding reaction schemes. The research team proposes that new cascade catalyst materials be prepared by nanoscale synthesis techniques to link the multiple components that have different functions in an overall reaction. Close linking of these catalytic material components, in principle, can reduce the formation of unwanted and environmentally hazardous byproducts and decrease the required energy input for necessary chemical reactions. This project will also develop multi-scale models necessary to design complex catalyst assemblies. These models will be validated and refined through experimental testing of catalyst materials defined by computational designs. The computationally guided design of inorganic catalytic cascade systems will both demonstrate the potential of these multi-component materials to provide efficient catalytic processes and provide a design framework for rapid acceleration of their development.

Designing Materials to Revolutionize and Engineer our Future (DMREF)