Exploring Catalytic Reactions on Surfaces Using Computational and Surface Science Tools

Photo of Líney Árnadóttir.
Event Speaker
Líney Árnadóttir
Professor of Chemical Engineering
Event Type
CBEE Seminar
Event Location
Gleeson 100 and Zoom
Event Description

Surface reaction and catalysis are critical parts of chemical production and conversion as well as many applications in renewable energy such as fuel cells and batteries. The Árnadóttir group uses a combination of computational and experimental methods to study the atomistic reaction mechanism of surface reactions with applications in renewable energy and corrosion. This talk will discuss findings from an ongoing collaboration between industry, national laboratory, and OSU focusing on improved catalyst design for propane dehydrogenation.

Propylene is an important precursor for various industrial processes including polypropylene. Propylene is a by-product from large chemical processes such a steam cracking but those no longer keep up with the propylene demand so direct dehydrogenation of propane has been proposed as a promising synthesis route. Al2O3 supported platinum nano particles are good dehydrogenation catalyst but recent experimental studies have shown that decorating the nanoparticles with Al2O3 using atomic layer deposition increases the stability of the catalyst and the selectivity towards propylene, but how the Al2O3 enhances the selectivity is not well understood. Using a combination of density functional theory calculations, microkinetic modeling, and experimental insights from our collaborators we have shown how the selectivity towards propylene differs for different surface facets and hence particle size. Furthermore, the Al2O3 coating affects the reaction by blocking reactive sites as well as changing the electron structure of the near Pt atoms affecting the stability of reaction intermediates leading to a change in the overall reaction and selectivity. These fundamental insights coupled with experiments can be used to design even better catalyst, for greener more efficient chemical processes.

Speaker Biography

Líney Árnadóttir is a Professor of Chemical Engineering at Oregon State University and a theory lead in the Physical and Computational Sciences Directorate, Institute for Integrated Catalysis at PNNL through a joint appointment. Before joining OSU, she earned her B.S. in Chemistry from the University of Iceland and M.S. and Ph.D. in chemical engineering from the University of Washington with Hannes Jónsson and Eric M. Stuve. She was a postdoctoral scholar with Lara Gamble and David G. Castner and visiting professor in Charles T. Campbell‘s group during her last sabbatical working on microcalomertry.

Her research group uses primarily computational tools, complemented by surface science experiments, to gain a molecular-level mechanistic understanding of surface reactions, with applications in energy and catalyst/material stability. Her current projects include combined experimental and computational studies on the effect of solvents and co-adsorbates on the decomposition of oxygenates, design of active sites for propane dehydrogenation through DFT and ALD modified catalyst, and electrocatalytic activation of urea.

Árnadóttir has been recognized with numerous honors including AVS Fellow, the UW Chemical Engineering Early Career Impact Award, the Phi Kappa Phi Honors Society Emerging Scholar Award, the Sustainable Research Pathways Program Award and OSU College of Engineering Engelbrecht Young Faculty Award. She has also been recognized for her mentorship through the OSU College of Engineering Graduate Mentoring Award in 2020 and the Margaret and Thomas Meehan Honors College Eminent Mentor Award in 2019. She is an editor for Surface Science Reports, associate editor for the Modeling, Theory, and Computational Catalysis section of Frontiers in Catalysis, and on the Editorial Board of Computational and Theoretical Chemistry.