Chemical reactions, controlling principles governing

We illustrated that recent advances in the fields of quantum chemistry, experimental microscopy and spectroscopy, and chemical synthesis represent landscape-changing developments that have allowed us to pursue approaches toward the formulation of heterogeneous catalysts which are based on the understanding of the underlying molecular transformations that govern catalyst performance. These approaches rely on the ability to identify and control critical elementary reactions on active sites. It is important to stress that we view experimental and theoretical techniques as complementary to each other. For instance, in the example presented above, the results obtained from in-situ TEM measurements [34] were utilized along with DFT calculations to obtain a molecular mechanism for the formation of carbon deposits on Ni. This molecular information allowed for the development of a systematic approach, based on first-principles calculations, that was utilized to identify possible carbon-tolerant alternatives to Ni. 

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