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Title: Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks

Abstract

Cooperative adsorption of gases by porous frameworks, which permits more efficient uptake and removal than the more usual noncooperative (Langmuir-type) adsorption, usually results from a phase transition of the framework. Here in this paper, we show how cooperativity emerges in the class of metal-organic frameworks mmen-M 2(dobpdc) in the absence of a phase transition. Our study provides a microscopic understanding of the emergent features of cooperative binding, including the position, slope, and height of the isotherm step, and indicates how to optimize gas storage and separation in these materials.

Authors:
 [1];  [2];  [3];  [4];  [5];  [5]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Duke Univ., Durham, NC (United States)
  2. Univ. Federal Fluminense, Niterói, RJ (Brazil). Inst. de Física and National Inst. of Science and Technology for Complex Systems
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States). Kavli Energy Nanosciences Inst.at Berkeley
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1601183
Alternate Identifier(s):
OSTI ID: 1458801
Grant/Contract Number:  
[AC02-05CH11231; SC0001015]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
[ Journal Volume: 121; Journal Issue: 1]; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Kundu, Joyjit, Stilck, Jürgen F, Lee, Jung-Hoon, Neaton, Jeffrey B, Prendergast, David, and Whitelam, Stephen. Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks. United States: N. p., 2018. Web. doi:10.1103/physrevlett.121.015701.
Kundu, Joyjit, Stilck, Jürgen F, Lee, Jung-Hoon, Neaton, Jeffrey B, Prendergast, David, & Whitelam, Stephen. Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks. United States. doi:10.1103/physrevlett.121.015701.
Kundu, Joyjit, Stilck, Jürgen F, Lee, Jung-Hoon, Neaton, Jeffrey B, Prendergast, David, and Whitelam, Stephen. Tue . "Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks". United States. doi:10.1103/physrevlett.121.015701. https://www.osti.gov/servlets/purl/1601183.
@article{osti_1601183,
title = {Cooperative Gas Adsorption without a Phase Transition in Metal-Organic Frameworks},
author = {Kundu, Joyjit and Stilck, Jürgen F and Lee, Jung-Hoon and Neaton, Jeffrey B and Prendergast, David and Whitelam, Stephen},
abstractNote = {Cooperative adsorption of gases by porous frameworks, which permits more efficient uptake and removal than the more usual noncooperative (Langmuir-type) adsorption, usually results from a phase transition of the framework. Here in this paper, we show how cooperativity emerges in the class of metal-organic frameworks mmen-M2(dobpdc) in the absence of a phase transition. Our study provides a microscopic understanding of the emergent features of cooperative binding, including the position, slope, and height of the isotherm step, and indicates how to optimize gas storage and separation in these materials.},
doi = {10.1103/physrevlett.121.015701},
journal = {Physical Review Letters},
number = [1],
volume = [121],
place = {United States},
year = {2018},
month = {7}
}

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