Computational chemistry for catalysis and material sciences

This is a combined proposal for an annual computational budget of the Inorganic Systems Engineering (ISE) group at TU Delft headed by prof. dr. E.A. Pidko. The extended proposal given below provides a detailed description of each individual project to be carried out in the period 12/2020-11/2022 to be covered by the requested computational budget. The ISE group has been established at the Department of Chemical Engineering of TU Delft in September 2017. The research at the ISE group follows an interdisciplinary approach based on an intimate integration of chemical theory, spectroscopy, chemical engineering and advanced synthetic approaches. In the last years, the research topics also include automation and integration of high-throughput experimentation and computational chemistry. The primary research goal of the group is to develop new computational tools to guide the experimental studies towards well-defined durable catalytic ensembles and functional materials with pre-defined functions, tailored reactivity and tunable characteristics. Our research follows a bottom-up strategy, in which theory and modeling create the foundation for the experimental development of new catalysts to tackle problems relevant to alternative energy, renewable chemistry and novel catalyst designs. The focal points of the research at ISE is theory of catalysis in the liquid phase, homogeneous catalysis for biomass conversion, catalysis in confined space and functional inorganic materials. Despite the diverse focus of these projects, they unite a common goal that is the development of unified approaches for chemical modeling of complex reactive systems. The theoretical outcomes of this project are expected to aid to our understanding of these catalytic systems and provide input for the design of novel catalytic systems and functional materials.