Heterogeneous Catalysts and Inorganic Sorbents: Modeling Applications and Opportunities

Simulation in catalyst and sorbent research spans a wide range of techniques and applications complementing and enhancing experimental approaches. This includes (i) model construction and visualization, (ii) materials characterization through simulation of experiments such as x-ray diffraction, (iii) atomistic simulations of dynamic processes such as docking and diffusion using empirical potentials, and (iv) quantum mechanical methods predicting chemical bonding and reactivity. Thorough technical validation, algorithmic and accessibility enhancements, and a strong industrial focus continue to drive key developments. The focus on practical catalyst and sorbent problems is illustrated here by (i) a simulation of the energetic diffusion barrier experienced by a toluene molecule in the microporous material boggsite and (ii) the structure, energetics and bond strengths of acidic protons in faujasite using a localized-orbital density functional approach.