Structure-dependent microkinetic modeling: towards the nano-engineering of heterogeneous catalytic processes The ERC-SHAPE project is paving the way towards the engineering of the chemical transformation at the molecular level


Matteo Maestri
Laboratory of Catalysis and Catalytic Processes, Dipartimento di Energia,
Politecnico di Milano, via la Masa 34, 20156 Milano, Italy


In heterogeneous catalysis, there is a pronounced influence of the morphological structure of the catalyst material on the observed activity, whose understanding is paramount in any effort in the quest of engineering the chemical transformation at the molecular level. The ERC project SHAPE is pursuing a solution to this crucial quest by achieving an atomistic-level description of the structure-activity relation in multiscale microkinetic analysis. This approach is expected to play a crucial role in the design of new and improved processes for the efficient and sustainable exploitation of energy and material resources

Heterogeneous catalysis plays a crucial role in modern societies, from the production of important chemicals (for instance, ammonia, the basis for production of fertilizers) to energy applications and environmental protection. The worldwide rapidly growing demand for more efficient exploitation of energy and material resources strongly urges upon the scientific and industrial communities the development of new and improved catalytic processes.
The required extreme targets on activity, selectivity and stability under very demanding operating conditions represent a challenge and call for the ability of nano-designing catalytic materials and processes based on functional understanding rather than empirical testing. The envisioned functional-based process development is not only about aiming at optimizing processes for given materials and kinetics, but it is primarily about rationally designing new materials and operating conditions. This represents one of the most promising paths for the chemical process industry and one of the most important progress areas for chemical engineering (1). 

Following this view, the formidable challenge ahead is to invert the classica ...