Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 78: Vacuum Science & Technology: Theory and Applications I

O 78.4: Vortrag

Donnerstag, 12. März 2026, 11:30–11:45, HSZ/0401

Temperature-Programmed Spectroscopy: A Novel Tool for Kinetic and Mechanistic Studies for Processes on Surfaces — •Robert Bavisotto and Wilfred Tysoe — Department of Chemistry and Biochemistry, University of Wisconsin-Milwaukee, Milwaukee, WI 53211, USA

Advances in computational chemistry have facilitated the integration of theoretical calculations to complement experimental findings. However, since computational methods depend on many approximations and variables, they require careful validation, which in the case of experimental validation can be challenging or unfeasible. For example, activation barriers are often predicted using climbing nudged elastic band calculations, whose benchmarking has traditionally relied on temperature-programmed desorption, a technique inherently sensitive only to processes that produce gas-phase products. To establish a surface-selective experimental approach capable of probing kinetic processes directly on surfaces without requiring gas-phase products, a suite of innovative spectroscopic techniques is introduced. These methods, collectively referred to as temperature-programmed spectroscopy (TPS), rely on precise control of sample conditions, enabling surface spectroscopic data to be collected quasi-continuously. These novel analytical tools can be easily combined with existing spectroscopic methods, such as IR or XPS, without the need for new capital equipment. This capability enables the detection of subtle changes over short time intervals, thereby facilitating kinetic measurements of surface-based processes that were previously unverifiable.

Keywords: Temperature-programmed spectroscopy; density functional theory; computational chemistry; surface science; spectroscopy