The researcher’s multi-pronged strategy uses local structural descriptors extracted from X-ray absorption spectra through machine learning to constrain the set of candidate active sites, then the corresponding reaction pathways are modeled and apparent activation energies from computations are compared to experimental measurements to further narrow down the dominant active sites. […]
catalysis
Many of the catalytic reactions that drive our modern world happen in an atomic black box. Scientists know all the components that go into a reaction, but not how they interact at an atomic level. Understanding the reaction pathways and kinetics of catalytic reactions at the atomic scale is critical […]