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A fundamental understanding of catalytic reactions relies on a reliable description of intermediate-active site interactions. Quantum chemistry calculations have been performed since the early 1970s, and further matured in the late 1980s on account of progress in algorithm development and dramatically increased computing power. First-principle approaches provide a framework for looking into aspects of catalytic reactions that are not accessible experimentally and often rely on quantitative accuracy.
Current models provide a rather robust basis for a systematic comparison with experimental results and explanation of experimental data. Using density functional theory (DFT), for example, the forces on atoms can be calculated within the Hellman-Feynman theorem. With the forces acting on atoms being known, various structure optimization techniques and transition state search methods can determine the various states along a reaction pathway. These predicted pathways and energetics provide important information about the reaction mechanism. The location of the transition state is of particular importance here as it determines the height of reaction barriers. Furthermore, the output from the theoretical modeling also includes relevant observables such as structures and bonding energies.
This Research Topic contains accumulated theoretical results particularly on technologically important catalytic processes. Here, the use of quantum theory describing pertinent interactions and the classical dynamics of molecular movement come into play to determine an atomic-level picture of catalytic processes. The potential themes for individual contributions include:
• Investigation of molecular and dissociative adsorption of molecules on solid surfaces
• Simulation of thermal and electricity driven chemical reactions catalyzed by solid surfaces
• Ab initio calculations of reaction rates
• First-principles based microkinetic and kinetic Monte Carlo simulations
• Development of methods for ab initio simulations of chemical reactions
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