Therefore, a catalyst is a substance involved in the overall reaction mechanism and is capable of significantly lowering the activation energy of the “turnover-limiting step”, generally referred to as the rate-determining step. Catalysis refers to the process of enhancing the transformation rate of chemical compounds into other products in a selective manner. Introduction Catalytic processes are fundamental to modern and sustainable chemistry. Overall, the review represents a rational and practical guide for both beginners and more experienced users involved in the wide field of catalysis. Eventually, guidance towards the selection of the catalytic model is given, with a final focus on the evaluation of the energy barriers, which represents a crucial step in all catalytic processes. Then, the main approaches based on atomic centered basis sets and plane waves are discussed, underlining the main differences, advantages and limitations. First, a brief introduction to DFT is presented. This review addresses chemists, physicists and materials scientists whose interest deals with the application of DFT-based computational tools in both homogeneous catalysis and heterogeneous catalysis. ![]() Moreover, the reliability of the obtained results deeply depends on the approximations involved in both the selected method and model. ![]() Depending on the catalytic system and properties under investigation, different approaches should be used. DFT calculations allow for the understanding of crucial catalytic aspects that are difficult or even impossible to access by experiments, thus contributing to faster development of more efficient and selective catalysts. The application of density functional theory (DFT) methods in catalysis has been growing fast in the last few decades thanks to both the availability of more powerful high computing resources and the development of new efficient approximations and approaches.
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