Local structure and atomic ordering in the bulk of environmentally-relevant materials have been studied routinely with solid-state nuclear magnetic resonance (NMR) spectroscopy.  In these studies, computational chemistry has also played a key role in mapping spectral information (i.e. chemical shift tensors and local electric field gradients) onto local short-range order.   We have extended such studies to interrogate atomic distributions and reactive sites on surfaces (or within surface layers) that are important in the environment. Relevant materials under investigation include clay minerals and volcanic glasses, and we demonstrate the use of NMR methods that specifically report on surface chemistry.  We will also demonstrate the coupling of these NMR tools with computational chemistry methods.

Molecular-level studies of environmental interfaces:  Coupling solid-state NMR results with computational chemistry

243rd National Meeting (2012)

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