Computational methods, including density functional theory (DFT) and molecular dynamics (MD) simulations, play a significant role in interpreting catalytic phenomena. These methods allow researchers to study the electronic structure of catalysts, predict reaction pathways, and estimate activation energies. Computational studies can complement experimental findings and provide insights into aspects of catalysis that are challenging to probe experimentally. However, the accuracy of these methods depends on the quality of the computational models and the approximations used, which can sometimes lead to discrepancies with experimental results.
