In order to support the world’s needs to make cheaper and more effective fuels, chemicals, polymers and more, new and more efficient catalytic materials and processes must be developed. A team of researchers, including several from Wayne State University, is tackling this problem with the help of a new grant from the National Science Foundation.

The nearly $1.5 million project“Computationally Guided Design of Multicomponent Materials for Electrocatalytic Cascade Reactions,” was awarded to Eranda Nikolla, Ph.D., assistant professor of chemical engineering at Wayne State, in collaboration with Michael Janik of Pennsylvania State University, Suljo Linic  of the University of Michigan and Will Medlin of the University of Colorado.

According to Nikolla, current commercial chemical conversion systems consume a significant fraction of the world’s energy resources, such as the production of ammonia fertilizers from nitrogen gas.

“This is because one single catalyst material is not optimal for all the elementary reaction steps that are required in the process,” said Nikolla. “The current catalyst system is the best compromise, but it’s still inefficient. Improving upon this energy-costly situation through application of new catalytic systems is a daunting challenge, however.”

Under the National Science Foundation’s Designing Materials to Revolutionize and Engineer our Future initiative, under which this award was made, Nikolla and the multi-institutional research team will develop new multicomponent catalyst materials that will allow greater efficiency in energy-demanding reaction schemes. The research team will seek to make new cascade catalytic materials using 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,” Nikolla said.

While the research team has demonstrated the concepts required to construct the individual catalyst features required for this approach, predictive models are needed to guide the design of how to link these components to result in an improved process. This project will develop the 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.

“Not only will this research bring to life important catalytic materials, but it also aims to provide undergraduate students an opportunity to be a part of this collaborative research team,” said Joseph Dunbar, associate vice president for research at Wayne State University. “In addition, there is a K-12 component that will offer outreach activities to learn more about catalysts and participate in other science outreach activities.”

The National Science Foundation award number for this grant is 1436193.