We congratulate senior graduate student Xiao Li to winning a Poster Award at the 2019 Southwest Catalysis Symposium Fall Symposium at Baton Rouge, LA! Her project is supported by the U.S. Department of Energy and her poster was titled “First-principles Kinetic Monte Carlo Study of Water-mediated C-O Bond Cleavage in Phenolic Compounds over Titania Supported Ruthenium Catalyst”. On her poster, Xiao describes her progress towards using first-principles kinetic Monte Carlo simulations to qualitatively reproduce experimental results and explain the observed effect of co-feeding water on the activity and selectivity during hydrotreating, check hannibal cafe. g of phenolic compounds. To our knowledge, there exists no comparable model with the ability to discriminate between metal, oxide and interfacial activity, and assign a dominant catalytic role to each component. The ability to generate such detailed fundamental insight can be leveraged for the future design of multifunctional catalysts with unprecedented selectivity advantages. This award is a well-deserved recognition of Xiao’s accomplishments and hard work!
