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Title: CO 2 induced phase transitions in diamine-appended metal–organic frameworks

Abstract

Using a combination of density functional theory and lattice models, we study the effect of CO 2adsorption in an amine functionalized metal–organic framework.

Authors:
 [1];  [2];  [3];  [2];  [4];  [2];  [4];  [2]; ORCiD logo [5]
  1. Department of Chemical and Biomolecular Engineering; University of California; Berkeley; USA
  2. Department of Chemistry; Chemical Theory Center and Supercomputing Institute; University of Minnesota; Minneapolis; USA
  3. Department of Chemical and Biomolecular Engineering; University of California; Berkeley; USA; Department of Chemistry
  4. Molecular Foundry; Lawrence Berkeley National Laboratory; Berkeley; USA; Department of Physics
  5. Department of Chemical and Biomolecular Engineering; University of California; Berkeley; USA; Molecular Foundry
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1387550
DOE Contract Number:  
SC0001015
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemical Science; Journal Volume: 6; Journal Issue: 9; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University
Country of Publication:
United States
Language:
English
Subject:
membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Vlaisavljevich, Bess, Odoh, Samuel O., Schnell, Sondre K., Dzubak, Allison L., Lee, Kyuho, Planas, Nora, Neaton, Jeffrey B., Gagliardi, Laura, and Smit, Berend. CO2 induced phase transitions in diamine-appended metal–organic frameworks. United States: N. p., 2015. Web. doi:10.1039/C5SC01828E.
Vlaisavljevich, Bess, Odoh, Samuel O., Schnell, Sondre K., Dzubak, Allison L., Lee, Kyuho, Planas, Nora, Neaton, Jeffrey B., Gagliardi, Laura, & Smit, Berend. CO2 induced phase transitions in diamine-appended metal–organic frameworks. United States. doi:10.1039/C5SC01828E.
Vlaisavljevich, Bess, Odoh, Samuel O., Schnell, Sondre K., Dzubak, Allison L., Lee, Kyuho, Planas, Nora, Neaton, Jeffrey B., Gagliardi, Laura, and Smit, Berend. Thu . "CO2 induced phase transitions in diamine-appended metal–organic frameworks". United States. doi:10.1039/C5SC01828E.
@article{osti_1387550,
title = {CO2 induced phase transitions in diamine-appended metal–organic frameworks},
author = {Vlaisavljevich, Bess and Odoh, Samuel O. and Schnell, Sondre K. and Dzubak, Allison L. and Lee, Kyuho and Planas, Nora and Neaton, Jeffrey B. and Gagliardi, Laura and Smit, Berend},
abstractNote = {Using a combination of density functional theory and lattice models, we study the effect of CO2adsorption in an amine functionalized metal–organic framework.},
doi = {10.1039/C5SC01828E},
journal = {Chemical Science},
number = 9,
volume = 6,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}