Prof. Philippe Sautet
Department of Chemical and Biomolecular Engineering
My research project is centered on first-principles simulations of surfaces (in the form of model planar systems or of the surface of nanomaterial), of the interaction and organization of molecules at these surfaces and of their chemistry and catalytic reactivity. Applications are focused on one hand on the sustainable transformation of energy and resources and on the other hand on structural determination for proteins at surfaces. A large part of the activity aims at understanding molecular reactivity on the surface of heterogeneous catalysts from a computational chemistry approach. The structure sensitive scaling relations and the generalized coordination concepts are used to design optimal catalysts. Influence of the environment (gas pressure for example) is taken into account on surfaces and small clusters. Coupling between atomic scale calculations, micro-kinetic simulations and macroscopic flow dynamics allows us to perform full multiscale simulations of catalytic reactivity. Important efforts are focused on the modeling of specific catalytic activation methods, as photo and electrocatalysis.
New directions include the study of chemical reactions in the near surface of nanomaterials, with application to H2S sequestration or to electricity storage in pseudo-capacitors. They also encompass the determination of the structure of proteins from multimode scanning tunneling microcopy (STM) images, from a simulation of both the STM image and the polarizability image for small polypeptide molecules on graphite and other substrates.