The Catalyst Review asked Professor Janik 'What do you see as the role of Density Functional Theory (DFT) studies in heterogeneous catalysis?'

摘要

Density functional theory studies in heterogeneous catalysis serve two purposes: 1) to aid in the interpretation and explanation of experimentally observed behavior and 2) to predict the catalytic performance of new catalyst formulations. For the first purpose, DFT studies are often paired with model, single-crystal experimental studies. However, DFT may serve as a powerful tool when paired with kinetic studies on complex catalytic systems. DFT may be used to construct model systems to test mechanistic or active site hypotheses; in this manner, DFT studies may serve a similar role to that served by ultra-high vacuum, single-crystal experimental studies.