ORCID
http://orcid.org/0000-0002-9304-4330
Date of Award
Summer 8-15-2019
Degree Name
Doctor of Philosophy (PhD)
Degree Type
Dissertation
Abstract
The work described in this dissertation has been accomplished by using solid-state nuclear magnetic resonance (SSNMR) spectroscopy to investigate CO2 mineralization and to refine the positions of protons in the crystalline system. The reaction of forsterite (Mg2SiO4) and 13CO2 is presented here, which is measured using in-situ 13C NMR spectroscopy without removing the sample from the reactor. 29Si SSNMR is used to investigate the reaction of forsterite with 13CO2 in the presence of water or NaCl brine as a function of depth in the sample. Additionally, we also show that NMR crystallography can significantly improve structure refinement of hydrogens’ positions in hydrated materials. 13C{1H} rotational-echo double-resonance (REDOR) and 13C chemical shift anisotropy (CSA) tensor values from SSNMR are exploited as the standard in NMR crystallography. The optimized atomic coordinates are validated by comparing DFT prediction to experimental data through 13C{1H} REDOR and 13C CSA tensors. The research presented herein demonstrates that solid-state NMR is a useful tool for studying the CO2 mineralization mechanism and the understanding of the crystalline structure of CO2 mineralization products.
Language
English (en)
Chair and Committee
Sophia E. Hayes
Committee Members
Alexander Barnes, Julio M. D'Arcy, Joseph A. Fournier, Jill D. Pasteris,
Recommended Citation
Cui, Jinlei, "Solid-State NMR of CO2 Mineralization and NMR Crystallography" (2019). Arts & Sciences Electronic Theses and Dissertations. 1847.
https://openscholarship.wustl.edu/art_sci_etds/1847
Comments
Permanent URL: https://doi.org/10.7936/e45c-x114