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13C NMR Investigation of Occluded Carbonate in Aluminum (Oxy)Hydroxides.


EMSL Project ID
25678a

Abstract

We outline a plan to monitor the occlusion of carbonate in minerals under well-controlled systems. This study builds upon ongoing work currently funded by the Office of Basic Energy Science, Geosciences Program, and makes use of a concerted experimental-theoretical/computational effort. We are investigating a range of aluminum and iron (oxy)hydroxides by FTIR and TPD-FTIR spectroscopy to obtain information on the chemical environments of occluded forms of carbonate, including isotopic shifts due to the substitution of 12C by 13C. We have paralleled these efforts through AIMD calculations of occluded 12C and 13C in the structure of diaspore as well as ab initio calculations of representative clusters. Theoretical frequencies are providing a rigorous interpretation of the experimental results. We propose to extend this work to the use of 13C MAS NMR to investigate the chemical shifts of occluded carbonate in the structure of aluminum (oxy)hydroxides. The interpretations of the experimental results will also be aided by theoretical calculations of the chemical shift of 13C.

Project Details

Project type
Large-Scale EMSL Research
Start Date
2007-06-09
End Date
2008-06-15
Status
Closed

Team

Principal Investigator

Jean-Francois Boily
Institution
Umea University

Team Members

James Rustad
Institution
Corning, Inc.

David Dixon
Institution
University of Alabama