Thomas Senftle

Thomas Senftle is an Associate Professor in the Department of Chemical and Biomolecular Engineering at Rice University. He joined Rice as an Assistant Professor in 2017. His research focuses on computational modeling of catalytic systems for energy conversion and environmental remediation, with an emphasis on multi-component catalysts at quantum and classical scales. He earned a B.S. in Chemical Engineering from the University of Notre Dame (2010) and a Ph.D. from Penn State (2015), followed by postdoctoral research at Princeton on semiconductor-based photoelectrochemical systems.

His research integrates density functional theory (DFT) and microkinetic modeling to design catalysts for low-carbon technologies, including CO₂ electroreduction and PFAS degradation. Key areas include: (1) photocatalytic electrode interfaces, (2) metal-support interactions in heterogeneous catalysts, and (3) accelerated simulation methods for reactive systems. He leads the Senftle Group, which develops open-source computational tools and collaborates on environmental applications like PFOA degradation over boron nitride photocatalysts.

Publications span catalytic mechanisms, materials design, and environmental remediation strategies. His work bridges theory and experiment, with contributions to machine learning for catalyst discovery and feature selection methods (e.g., iBART algorithm). Active collaborations include projects on proton sponge promotion for CO₂ reduction and iron catalyst dynamics during CO₂ hydrogenation.

Professional activities include editorial roles, conference presentations, and data science applications in catalysis. His group maintains an active GitHub repository for simulation codes and collaborates with industry on scalable catalytic solutions.