What are the Advantages of Using Computational Chemistry?
Computational chemistry offers several advantages in the field of catalysis. It allows for the simulation of molecular interactions and reaction mechanisms at the atomic level, providing insights that are often challenging to obtain experimentally. Computational chemistry tools, such as density functional theory (DFT) and molecular dynamics (MD) simulations, enable researchers to study catalyst surfaces, reaction intermediates, and transition states, leading to a deeper understanding of catalytic processes and the design of more efficient catalysts.
