Computational approaches at the atomic scale of catalysis – General & Unifying concepts to tackle dynamics in computational catalysis
Computational approaches at the atomic scale of catalysis – General & Unifying concepts to tackle dynamics in computational catalysis
Computational approaches at the atomic scale of catalysis have revolutionized the field of chemistry by providing a deeper understanding and predictive capabilities for studying chemical reactions. This approach involves using powerful computational tools, such as density functional theory (DFT), to simulate and analyze the complex processes occurring at the atomic level during catalytic reactions. By accurately modeling these reactions, researchers can gain valuable insights into the reaction mechanisms, identify key intermediates and transition states, and optimize catalyst design for desired outcomes. Moreover, computational approaches allow for systematic exploration of reaction conditions, surface structures, and reaction kinetics that would be challenging or time-consuming to investigate experimentally. The ability to perform virtual experiments enables scientists to unravel intricate details of catalytic processes without expensive laboratory setups or limitations imposed by experimental constraints. In summary, computational approaches at the atomic scale of catalysis facilitate rational catalyst design and accelerate discovery in fields ranging from energy production to pharmaceutical synthesis.
Keywords
· Quantum chemistry (DFT & WFT)
· Force fields and semi-empirical methods
· Electronic structure calculations
· Catalytic materials, design & models
· Spectroscopic properties
· Adsorption and thermodynamics at catalytic interfaces
· Diffusion
· Reactivity, active sites and catalytic performance
· Multiscale (including microkinetic) modeling
· Ab initio molecular dynamics
· Classical molecular dynamics
· Enhanced sampling techniques
· Reaction Mechanisms
· Solvent dynamics
· Machine Learning
· Catalyst Design
· Mechanisms
· Machine Learning potentials