The removal of NOx from internal combustion engines through selective catalytic reduction over zeolites has received considerable attention recently.  We have performed molecular dynamics simulations of this process using Cu-SSZ-13 zeolite.  These simulations employ the reactive force field ReaxxFF enhanced with parameters obtained from Density Functional Theory calculations.  Our Results give insight to the nature of the catalytic process, the geometry and energetics of the activated complex, and the role of the cation in the process.

Molecular dynamics simulations of selective catalytic reduction of NO<sub>x</sub> over Cu-SSZ-13 zeolite

247th National Meeting (2014)

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Molecular dynamics simulations of selective catalytic reduction of NOx over Cu-SSZ-13 zeolite

Molecular dynamics simulations of selective catalytic reduction of NO_x over Cu-SSZ-13 zeolite