Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture
Journal
Journal of the American Chemical Society
Journal Volume
134
Journal Issue
46
Pages
18940-18943
Date Issued
2012
Author(s)
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 ?. 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. ? 2012 American Chemical Society.
Subjects
Aluminosilicate zeolites
Carbon dioxide capture
Large scale simulations
Nearest-neighbors
Post-combustion
Uptake values
Adsorption
Aluminosilicates
Carbon capture
Crystal atomic structure
Silica
Zeolites
Carbon dioxide
aluminosilicate zeolite
aluminum
calcium ion
carbon dioxide
silicon dioxide
silicone
sodium ion
unclassified drug
zeolite
adsorption
article
atom
carbon dioxide fixation
chemical structure
combustion
conceptual framework
controlled study
crystal structure
Monte Carlo method
postcombustion carbon dioxide capture
simulation
Type
journal article