In this talk an overview of multiscale modeling efforts for heterogeneous catalytic reactions will be presented [1]. Applications of these efforts to biomass conversion to syngas or hydrogen and hydrocarbons will be presented. Specifically, we will discuss pathways in small polyols, such as ethylene glycol, on various materials including bimetallics [2, 3]. It will be shown that the rate determining step of these molecules differs from that of the corresponding hydrocarbons. A new framework for predicting the thermochemistry and kinetics of more complex molecules will then be presented [4]. The factors that control selectivity to various products will be addressed and exploited to discover suitable catalytic materials for various products.1.           M. Salciccioli, M. Stamatakis, S. Caratzoulas, and D. G. Vlachos, A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior, Chem. Eng. Sci. 66 , 4319�4355 (2011).2.           M. Salciccioli and D. G. Vlachos, Kinetic modeling of Pt catalyzed and computation-driven catalyst discovery for ethylene glycol decomposition, ACS Cat. 1 (10), 1246�1256 (2011).3.           M. Salciccioli, W. Yu, M. A. Barteau, J. G. Chen, and D. G. Vlachos, Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments J. Am. Chem. Soc. 133 (20), 7996-8004 (2011).4.           M. Salciccioli, Y. Chen, and D. G. Vlachos, DFT derived group additivity and linear scaling methods for prediction of oxygenate stability on metal catalysts: Adsorption of open-ring alcohol and polyol dehydrogenation intermediates on Pt based metals, J. Phys. Chem. C 114  20155�20166 (2010).

Recent advances in multiscale modeling for biomass conversion

243rd National Meeting (2012)

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