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Water dissociation on transition-metal catalysts is an important step in steam reforming and the water-gas shift reaction. To probe the effect of translational and vibrational activation on this important heterogeneous reaction, we performed state-resolved ...
Identification of kinetic models is an important task for monitoring, control and optimization of industrial processes. Robust kinetic models are often based on first principles, which describe the evolution of states – number of moles, temperature and vol ...
Developing mathematical models for chemical reaction systems is essential for analysis, development, design, optimization and control of chemical, or biochemical industrial processes. Nowadays, more and more companies across the world have to deal with inn ...
Many chemical and biochemical industries utilize chemical reaction processes to get desired products from raw materials. Common examples include reaction systems used to manufacture pharmaceutical drugs, vaccines and other chemicals. A chemical reaction sy ...
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...
