Enhancing Large-scale chemical Reactions based on Elementary Kinetics

01 September 2016 → 31 August 2017
European funding: framework programme
Research disciplines
  • Natural sciences
    • Inorganic chemistry
    • Organic chemistry
    • Theoretical and computational chemistry
    • Other chemical sciences
catalyst microkinetic modeling
Project description

A proof-of-concept software tool for microkinetic model construction, ready for commercialization will be developed starting from an available version of the tool that has been validated in an academic research context. A detailed understanding of the elementary steps involved in large-scale chemical reactions provides several advantages: it may not only lead to a better control of the corresponding processes and, hence, safer operation, it also provides a sound basis for enhanced process design. More particularly in the area of catalysis, material development has typically occurred using trial-and-error procedures. While the number of catalysts that could be evaluated has been augmented by so-called high-throughput techniques, an adequate understanding of the underlying phenomena was still limited. Microkinetic modeling is ideally suited to get a view on these phenomena, as it accounts for all elementary steps in the reaction mechanism without any simplifying assumption.