Title of the dataset (unique from associated articles)

Optimized molecular structures for nanokaolinite dehydration and dehydroxylation toward the formation of nanometakaolinite

Creator (the person/people who collected the data)

Dr. Robert K. Szilagyi
Montana State University


Mr. Attila Taborosi
University of Pannonia


Date last modified
March 6, 2017

Version, if applicable
1.0

Short description of the dataset
The data depository contains XYZ atomic positional coordinates for all relevant structures to describe the dry-grinding, mechanochemical activation of nanokaolinite. During this process the kaolinite undergo dehydration, followed by edge dehydroxylation, dissociation of the surface trapped water, and finally dehydroxylation of the surface hydroxides. The overall five step procedure results in amorphous metakaolinite particle with highly activated surface sites. The theoretical results are in close correlation with SEM/TEM, FTIR, and TG/DTG experimental measurements.


Citation and DOI for related publication(s), if applicable
la­2016­04606s - accepted for publication