A Microkinetic Vision on High-Throughput Catalyst Formulation and Optimization: Development of an Appropriate Software Tool

作者：Metaxas Konstantinos; Thybaut Joris W^*; Morra Guilhem; Farrusseng David; Mirodatos Claude; Marin Guy B

来源：Topics in Catalysis, 2010, 53(1-2): 64-76.

DOI：10.1007/s11244-009-9432-9

• Microkinetic modeling
• Catalyst design and optimization
• O-xylene hydrogenation

An advanced (micro) kinetic modeling tool is presented. It can be used in the assessment of chemical kinetics going from power law models to full microkinetic models in terms of elementary steps. Reactants and products are considered to be present in a single, ideal aggregation state. Rate equations are automatically generated from the reaction network as specified by the user of the engine. Combined stochastic and deterministic algorithms are used for the optimization procedure. The flexibility of the code in its integration with different graphical user-friendly interfaces is illustrated. Thus, researchers with little programming skills can both implement advanced micro-kinetic models and perform their assessment. O-xylene hydrogenation data are used for illustration purposes.

• 出版日期2010-2