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Title: In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Abstract

Here, we present a database of 69 840 largely novel covalent organic frameworks assembled in silico from 666 distinct organic linkers and four established synthetic routes. Due to their light weights and high internal surface areas, the frameworks are promising materials for methane storage applications. To assess their methane storage performance, we used grand-canonical Monte Carlo simulations to calculate their deliverable capacities. We demonstrate that the best structure, composed of carbon–carbon bonded triazine linkers in the tbd topology, has a predicted 65-bar deliverable capacity of 216 v STP/v, better than the best methane storage materials published to date. Using our approach, we also discovered other high-performing materials with 300 structures having calculated deliverable capacities greater than 190 v STP/v and 10% of these outperforming 200 v STP/v. To encourage screening studies of these materials for other applications, all structures and their properties were made available on the Materials Cloud.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  3. Swiss Federal Inst. of Technology in Lausanne (EPFL) (Switzerland). Lab. of Molecular Simulation (LSMO). Inst. of Chemical Sciences and Engineering. Theory and Simulation of Materials. Faculty of Science and Engineering Techniques
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); IMDEA Materials Inst., Madrid (Spain)
  5. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering; Swiss Federal Inst. of Technology in Lausanne (EPFL) (Switzerland). Lab. of Molecular Simulation (LSMO). Inst. of Chemical Sciences and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Univ. of California, Berkeley, CA (United States); Swiss Federal Inst. of Technology in Lausanne (EPFL) (Switzerland); IMDEA Materials Inst., Madrid (Spain)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); Swiss National Science Foundation (SNSF); European Research Council (ERC); Ministry of Economy and Competitiveness (Spain)
OSTI Identifier:
1477899
Alternate Identifier(s):
OSTI ID: 1508789
Grant/Contract Number:  
SC0001015; AC02-05CH11231; DGE 1752814; DGE 1106400; 666983; RYC-2013-13949
Resource Type:
Published Article
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 30; Journal Issue: 15; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
03 NATURAL GAS

Citation Formats

Mercado, Rocío, Fu, Rueih-Sheng, Yakutovich, Aliaksandr V., Talirz, Leopold, Haranczyk, Maciej, and Smit, Berend. In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications. United States: N. p., 2018. Web. doi:10.1021/acs.chemmater.8b01425.
Mercado, Rocío, Fu, Rueih-Sheng, Yakutovich, Aliaksandr V., Talirz, Leopold, Haranczyk, Maciej, & Smit, Berend. In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications. United States. doi:10.1021/acs.chemmater.8b01425.
Mercado, Rocío, Fu, Rueih-Sheng, Yakutovich, Aliaksandr V., Talirz, Leopold, Haranczyk, Maciej, and Smit, Berend. Thu . "In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications". United States. doi:10.1021/acs.chemmater.8b01425.
@article{osti_1477899,
title = {In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications},
author = {Mercado, Rocío and Fu, Rueih-Sheng and Yakutovich, Aliaksandr V. and Talirz, Leopold and Haranczyk, Maciej and Smit, Berend},
abstractNote = {Here, we present a database of 69 840 largely novel covalent organic frameworks assembled in silico from 666 distinct organic linkers and four established synthetic routes. Due to their light weights and high internal surface areas, the frameworks are promising materials for methane storage applications. To assess their methane storage performance, we used grand-canonical Monte Carlo simulations to calculate their deliverable capacities. We demonstrate that the best structure, composed of carbon–carbon bonded triazine linkers in the tbd topology, has a predicted 65-bar deliverable capacity of 216 v STP/v, better than the best methane storage materials published to date. Using our approach, we also discovered other high-performing materials with 300 structures having calculated deliverable capacities greater than 190 v STP/v and 10% of these outperforming 200 v STP/v. To encourage screening studies of these materials for other applications, all structures and their properties were made available on the Materials Cloud.},
doi = {10.1021/acs.chemmater.8b01425},
journal = {Chemistry of Materials},
number = 15,
volume = 30,
place = {United States},
year = {2018},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acs.chemmater.8b01425

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Works referencing / citing this record:

Materials genomics methods for high-throughput construction of COFs and targeted synthesis
journal, December 2018