First principles-based kinetic Monte Carlo simulation in catalysis

Catalysis is a multibillion dollar industry, with over 80% of industrial processes involving a catalyst of some form. In industrial practice more than 90% of these catalysts are heterogeneous and are employed to improve the efficiency, lower the costs and reduce the environmental impact of a process. Unsurprisingly, research into the discovery and development of heterogeneous catalysts is blossoming. The desire to maximize the efficient use of energy and raw materials, both from an economic and an environmental perspective, has fueled marked investment within the field.