Theoretical Catalysis and Surface Chemistry
Here, researchers will focus on surface interactions and catalytic processes from a theoretical perspective. The session includes density functional theory applications in heterogeneous and homogeneous catalysis. Attendees will explore nanoparticle surface reactivity and adsorption models. Computational catalysis case studies in energy conversion and green chemistry will be highlighted. Methods for predicting selectivity and reaction efficiency will be presented. The session emphasizes linking atomic-scale theory with industrial-scale processes. It is designed to inspire innovation in sustainable catalytic systems.
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