Operando computational catalysis: shape, structure, and coverage under reaction conditions

Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Jenoff E De Vrieze, GT Kasun Kalhara Gunasooriya, Joris W. Thybaut, Mark SaeysThe rapid development of characterization techniques has brought the dreams of observing individual catalytic turnovers on a catalyst surface ever closer. A similar evolution is taking place in computational catalysis, where models of the catalyst particle, and of the active site and its local environment, have become increasingly realistic. Together, these developments are key steps toward predictive first principle kinetic models. Here, we illustrate this approach at the particle, the surface, and the active site scale, using CO hydrogenation over cobalt catalysts as an example.
Source: Current Opinion in Chemical Engineering - Category: Chemistry Source Type: research