A new, high-sensitivity, approach for studying molecular dynamics is reported, enabling the study of surface sites.
Molecular motions are thought to have an outsized impact on catalytic activity. A new method leverages 1H chemical shift anisotropy (CSA) to reveal the motions of sparsely populated surface sites and how intersite clustering can impact site accessibility.
- Theoretical investigation reveals that 1H CSA can be used as a sensitive substitute for dipolar-based dynamic methods.
- The method is applied to study the motions of supported organic, Zn, and Zr species.
- Comparisons with MD simulations suggest that the motions of catalytic sites may be impeded by intersite proximities.
Southern, S. A.; Liu, D.-J.; Chatterjee, P.; Li, Y.; Perras, F. A. Phys. Chem. Chem. Phys. 2023, 25, 5348-5360. DOI: https://doi.org/10.1039/D2CP04406D