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Title: Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

Abstract

Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that possess large CO2 uptake for postcombustion carbon dioxide capture. In this study, we discovered that the aluminosilicate zeolite structures with the highest CO2 uptake values have an idealized silica lattice with a large free volume and a framework topology that maximizes the regions with nearest-neighbor framework atom distances from 3 to 4.5 angstrom. These predictors extend well to different Si:Al ratios and for both Na+ and Ca2+ cations, demonstrating their universal applicability in identifying the best-performing aluminosilicate zeolite structures.

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1211162
Resource Type:
Journal Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 134; Journal Issue: 46; Journal ID: ISSN 0002-7863
Country of Publication:
United States
Language:
English

Citation Formats

Kim, J, Lin, LC, Swisher, JA, Haranczyk, M, and Smit, B. Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture. United States: N. p., 2012. Web. doi:10.1021/ja309818u.
Kim, J, Lin, LC, Swisher, JA, Haranczyk, M, & Smit, B. Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture. United States. https://doi.org/10.1021/ja309818u
Kim, J, Lin, LC, Swisher, JA, Haranczyk, M, and Smit, B. 2012. "Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture". United States. https://doi.org/10.1021/ja309818u.
@article{osti_1211162,
title = {Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture},
author = {Kim, J and Lin, LC and Swisher, JA and Haranczyk, M and Smit, B},
abstractNote = {Large-scale simulations of aluminosilicate zeolites were conducted to identify structures that possess large CO2 uptake for postcombustion carbon dioxide capture. In this study, we discovered that the aluminosilicate zeolite structures with the highest CO2 uptake values have an idealized silica lattice with a large free volume and a framework topology that maximizes the regions with nearest-neighbor framework atom distances from 3 to 4.5 angstrom. These predictors extend well to different Si:Al ratios and for both Na+ and Ca2+ cations, demonstrating their universal applicability in identifying the best-performing aluminosilicate zeolite structures.},
doi = {10.1021/ja309818u},
url = {https://www.osti.gov/biblio/1211162}, journal = {Journal of the American Chemical Society},
issn = {0002-7863},
number = 46,
volume = 134,
place = {United States},
year = {Wed Nov 21 00:00:00 EST 2012},
month = {Wed Nov 21 00:00:00 EST 2012}
}