The technology is able to perform enough accurate solid state IR and NMR modelling resulting in more reliable structures than M-L distances obtained by Extended X-ray absorption fine structure. the group has developed small scaled but still reliable models suitable for the exploration of the full reaction mechanism including, if necessary, the most relevant deactivation pathways.
Description of the tech for sale
Nowadays many computational groups around the world perform systematic DFT (Density Functional Theory) studies of the factors that control the activity of a group of catalyst in a specific reaction in solution. The same is applicable for reactions catalyzed by heterogeneous catalyst, especially when using metallic or metal oxide surface. However, silica is still the most common support in heterogeneous catalysis and, due to its amorphous nature, only very few research groups have developed sufficiently realistic models for catalyst characterization. A Catalan research group member of the Reference Network on Theoretical and Computational Chemistry (XRQTC) has developed a new methodology to characterize and optimize all types of silica supported catalyst. Catalyst characterization out of experimental results is difficult to the low catalyst concentration and the amorphous nature of the support. They have constructed a solid model for amorphous silica surfaces that, combined with the experimental data, facilitates the identification of the active species characteristics, including its electronic structure. Moreover, the group has developed small scaled but still reliable models suitable for the exploration of the full reaction mechanism including, if necessary, the most relevant deactivation pathways. This allows them to determine the key factors controlling catalyst activity and proposing basic principles for further developing the catalyst. The group is also able to model metal cations and transition metal complexes and their reactivity which give them the capabilities of studying supported metal cations and transition metal complexes on surfaces and their reactivity As an added value, the group works closely with experimentalist with deep knowledge in this field who are able to suggest and advice what strategies to follow in order to achieve a catalyst of favorable characteristics. .
Specifications
Specific area of activity of the partner: catalyst design and optimization. Task to be performed by the partner sought: They are looking mainly for, further development, technical co-operation in adapting their technology for specific needs and testing new applications. the group works closely with experimentalist with deep knowledge in this field who are able to suggest and advice what strategies to follow in order to achieve a catalyst of favorable characteristics.
Main advantages of its use
Applications
The Reference Network on Theoretical and Computational Chemistry (XRQTC) is the organization that coordinates research groups of excellence in this area of knowledge in Catalonia.
The XRQTC offers the services of more than 200 researchers to develop new ideas and projects assuring innovation, competitiveness and optimal results for companies.
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