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47403-SE
Electronic Structure Modeling of Heterogeneous Catalysis, at the ACS National Meeting, August 2007, Boston, MA

Nicola Marzari, Massachusetts Institute of Technology

The symposium brought together researchers using a variety of
techniques - all based on first-principles electronic-structure approaches -
to describe the thermodynamics and kinetics of heterogenous catalysis,
in ultra-high vacuum or under realistic conditions. Talks covered areas as diverse as exchange-correlation functionals and metal-molecule interactions, simulations in the presence
of solvents or electrochemical potential, electron-transfer reactions,
kinetic Monte Carlo or multiscale modeling of catalytic reactions,
materials optimization and design for heterogeneous catalysis.

The symposium was organized along 6 sessions:

1. Computational challenges in modeling catalysis
2. Modeling reactivity
3. Oxide-supported catalysts
4. Industrial applications
5. Nanoparticle catalysts
6. Electrochemical reactions

All major theory groups in the US, Europe, and Japan were represented, with 27 invited speakers, and wide participation.

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