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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; Norwegian University of Science and Technology
  4. Molecular Foundry; Lawrence Berkeley National Laboratory; Berkeley, USA; Department of Physics; University of California
  5. Department of Chemical and Biomolecular Engineering; University of California; Berkeley, USA; Molecular Foundry; Lawrence Berkeley National Laboratory
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:
1371281
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. CO 2 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. CO 2 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 . "CO 2 induced phase transitions in diamine-appended metal–organic frameworks". United States. doi:10.1039/C5SC01828E.
@article{osti_1371281,
title = {CO 2 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}
}