Chemical
kinetic modeling in heterogeneous catalysis is advancing
in its ability to provide qualitatively or even quantitatively accurate
prediction of real-world behavior because of new advances in the physical
and chemical representations of catalytic systems, estimation of relevant
kinetic parameters, and capabilities in kinetic modeling. This Perspective
describes current trends and future areas of advancement in chemical
kinetic modeling, simulation, and parameter estimation: ranging from
elementary step calculations to multiscale modeling to the role of
advanced statistical methods for incorporating uncertainties in predictions.
Multiple new or growing methodologies are covered, examples are provided,
and forward-looking topics for advancement are noted.