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Dynamics of Surface Reactions

Ostirala, Martxoak 15, 2019 - 12:00
Donostia International Physics Center
Hua Guo, University of New Mexico
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Chemical reactions at gas-solid interfaces are of great importance in many heterogeneous processes such as catalysis, corrosion, and material fabrication. In this talk, dynamics of several prototypical surface processes, including dissociative chemisorption, Eley-Rideal reactions, and desorption, are explored theoretically on metal surfaces. For dissociative chemisorption, quantum wave packets on global potential energy surfaces sheds light on mode specificity and bond selectivity. For other processes, classical trajectories have been used either on analytical potential energy surfaces or with forces calculated on the fly are used to investigate reaction dynamics in the presence of surface phonons and electron-hole pairs. Signatures of dynamics, such as reactant mode specificity and product energy disposal, are examined and compared with available experimental data to shed light on unique features of surface reactions.
Host: Maite Alducin

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