Advances in theoretical chemistry and supercomputers are making it practical to consider first principles (de novo) predictions of new materials for batteries and energy storage. Our approach is to start with accurate quantum mechanics on which we build a hierarchy of models each based on the results of more fundamental methods but coarsened to make practical the consideration of much larger length and time scales. The connection this multi-paradigm multi-scale hierarchy back to quantum mechanics enables the application of first principles to the coarse levels essential for practical simulations of complex systems.We will highlight some recent advances in methodology such as:PBE-lg and XYGJ-OS quantum mechanics methods for accurate intermolecular interactionsThe 2PT method for fast accurate calculations of entropy from molecular dynamics of large (50,000 atom) systemsThe ReaxFF reactive force field for predicting of reactive processes in large (millions of atoms) complex systemsThe eFF method for electron dynamics of (millions of electrons) highly excited complex systemswhich we will illustrate with recent applications selected from:Electrochemical H2O oxidation to form H2 and O2Photosynthetic H2O oxidation to form H2 and O2CO2 reduction to form organicsLi air batteriesOrganic cathodes for Li batteries Mechanism of catalysis at fuel cell anodes and cathodes

First principles-based methods for chemical mechanisms in advanced batteries and energy storage materials

246th National Meeting (2013)

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