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.
Committee Chair
Sophia E. Hayes
Committee Members
Alexander Barnes, Julio M. D'Arcy, Joseph A. Fournier, Jill D. Pasteris,
Degree
Doctor of Philosophy (PhD)
Author's Department
Chemistry
Document Type
Dissertation
Date of Award
Summer 8-15-2019
Language
English (en)
DOI
https://doi.org/10.7936/0kf8-cr83
Author's ORCID
http://orcid.org/0000-0002-9304-4330
Recommended Citation
Cui, Jinlei, "Solid-State NMR of CO2 Mineralization and NMR Crystallography" (2019). Arts & Sciences Theses and Dissertations. 1894.
The definitive version is available at https://doi.org/10.7936/0kf8-cr83
Comments
Permanent URL: https://doi.org/10.7936/0kf8-cr83