Quantum control of molecular systems: application to conical intersections and to heterogeneous catalysis

• Applicant: Professor Dr. Hans-Dieter Meyer
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 256572202

Controlling reactivity of a chemical process by selecting reactant internal quantum states, particularly by laser fields, is a central question in chemical dynamics. In this project, we propose the study of two different systems which require a common methodology: (i) the ring-openig of spiropyran, and (ii) the dissociative chemisorption of H2O on transition-metal surfaces.Photochromism is the light-induced reversible transformation of a chemical species between two forms with different absorption spectra. Photochromic materials have given rise to many industrial applications such as optical switches, ophthalmic glasses, optical memories, and non-linear optical devices. Our goal is to show the possibility of controling the ring-opening of spiropyran by laser pulses. The research will be done in close collaboration with experimentalists.The second problem to tackle is the dissociative chemisorption of H2O on transition-metal surfaces, producing chemisorbed H and OH species. This is an important and often obligatory step in many heterogeneous catalytic processes, such as the water-gas shift (WGS) reaction or steam reforming.

• DFG Programme: Research Grants
• International Connection: France
• Participating Person: Professor Dr. Fabien Gatti