共 65 条
Connectivity Analysis of Adsorption Sites in Metal-Organic Frameworks for Facilitated Water Adsorption
被引:8
作者:

Xu, Zhi-Xun
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Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan

Wang, Yi-Ming
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Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan

Lin, Li-Chiang
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机构:
Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan
Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, Columbus, OH 43210 USA Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan
机构:
[1] Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan
[2] Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, Columbus, OH 43210 USA
关键词:
water adsorption;
water harvesting;
metal-organicframeworks;
molecular simulations;
large-scale screening;
FORCE-FIELD;
SEPARATION;
CO2;
EFFICIENT;
IRMOF-1;
MOFS;
CH4;
D O I:
10.1021/acsami.3c10710
中图分类号:
TB3 [工程材料学];
学科分类号:
0805 ;
080502 ;
摘要:
Metal-organic frameworks (MOFs) have recently drawn considerable attention as promising adsorbents to harvest atmospheric water. To achieve an efficient harvesting process, seeking MOFs that demonstrate sharp condensation behavior is the key. Given that the clustering of water molecules in MOFs should be driven by not only MOF-water interactions but also water-water interactions, the spatial arrangement of water adsorption sites in a MOF is therefore crucial. Specifically, this study demonstrates the critical role of continuous adsorption channels (CACs) in MOFs. Such CACs will enable water molecules to stay in proximity and in a continuous manner, thus promoting the formation of hydrogen bonds and, consequently, the clustering of water molecules. We have developed an automatic algorithm to detect CACs based on the energy grid of host-guest interactions and applied the algorithm to more than 2000 diverse structures. The results show that more than 80% of the studied MOFs displaying water condensation at 298 K and 20% relative humidity predicted by Monte Carlo simulations indeed have CACs. The developments herein are anticipated to largely facilitate the future discovery of optimal adsorbents for water harvesting or water-adsorption-related applications in general. A Python-based code for detecting CACs in porous materials is also provided along with this article to employ this approach.
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页码:47081 / 47093
页数:13
相关论文
共 65 条
[1]
Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1:: A comparative study from monte carlo simulation
[J].
Babarao, Ravichandar
;
Hu, Zhongqiao
;
Jiang, Jianwen
;
Chempath, Shaji
;
Sandler, Stanley I.
.
LANGMUIR,
2007, 23 (02)
:659-666

Babarao, Ravichandar
论文数: 0 引用数: 0
h-index: 0
机构: Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore

Hu, Zhongqiao
论文数: 0 引用数: 0
h-index: 0
机构: Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore

Jiang, Jianwen
论文数: 0 引用数: 0
h-index: 0
机构: Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore

Chempath, Shaji
论文数: 0 引用数: 0
h-index: 0
机构: Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore

Sandler, Stanley I.
论文数: 0 引用数: 0
h-index: 0
机构: Natl Univ Singapore, Dept Chem & Biomol Engn, Singapore 117576, Singapore
[2]
The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption
[J].
Boutin, Anne
;
Coudert, Francois-Xavier
;
Springuel-Huet, Marie-Anne
;
Neimark, Alexander V.
;
Ferey, Gerard
;
Fuchs, Alain H.
.
JOURNAL OF PHYSICAL CHEMISTRY C,
2010, 114 (50)
:22237-22244

Boutin, Anne
论文数: 0 引用数: 0
h-index: 0
机构:
Ecole Normale Super, CNRS, Dept Chem, F-75231 Paris 05, France
Univ Paris 06, F-75231 Paris 05, France Chim ParisTech, CNRS, F-75005 Paris, France

Coudert, Francois-Xavier
论文数: 0 引用数: 0
h-index: 0
机构:
Chim ParisTech, CNRS, F-75005 Paris, France
Univ Paris 06, F-75005 Paris, France Chim ParisTech, CNRS, F-75005 Paris, France

Springuel-Huet, Marie-Anne
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Paris 06, Lab Chim Matiere Condensee Paris, F-75252 Paris 05, France Chim ParisTech, CNRS, F-75005 Paris, France

Neimark, Alexander V.
论文数: 0 引用数: 0
h-index: 0
机构:
Chim ParisTech, CNRS, F-75005 Paris, France
Univ Paris 06, F-75005 Paris, France
Rutgers State Univ, Dept Chem & Biochem Engn, Piscataway, NJ 08854 USA Chim ParisTech, CNRS, F-75005 Paris, France

Ferey, Gerard
论文数: 0 引用数: 0
h-index: 0
机构:
CNRS, Inst Lavoisier, F-78035 Versailles, France
Univ Versailles St Quentin Yvelines, F-78035 Versailles, France
Inst Univ France, Paris, France Chim ParisTech, CNRS, F-75005 Paris, France

Fuchs, Alain H.
论文数: 0 引用数: 0
h-index: 0
机构:
Chim ParisTech, CNRS, F-75005 Paris, France
Univ Paris 06, F-75005 Paris, France Chim ParisTech, CNRS, F-75005 Paris, France
[3]
Water adsorption in MOFs: fundamentals and applications
[J].
Canivet, Jerome
;
Fateeva, Alexandra
;
Guo, Youmin
;
Coasne, Benoit
;
Farrusseng, David
.
CHEMICAL SOCIETY REVIEWS,
2014, 43 (16)
:5594-5617

Canivet, Jerome
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Lyon 1, CNRS, UMR 5256, IRCELYON, F-69626 Villeurbanne, France Univ Lyon 1, CNRS, UMR 5256, IRCELYON, F-69626 Villeurbanne, France

论文数: 引用数:
h-index:
机构:

Guo, Youmin
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Lyon 1, CNRS, UMR 5256, IRCELYON, F-69626 Villeurbanne, France Univ Lyon 1, CNRS, UMR 5256, IRCELYON, F-69626 Villeurbanne, France

Coasne, Benoit
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, CNRS, UMI 3466, Cambridge, MA 02139 USA
MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA Univ Lyon 1, CNRS, UMR 5256, IRCELYON, F-69626 Villeurbanne, France

论文数: 引用数:
h-index:
机构:
[4]
Structure-property relationships of water adsorption in metal-organic frameworks
[J].
Canivet, Jerome
;
Bonnefoy, Jonathan
;
Daniel, Cecile
;
Legrand, Alexandre
;
Coasne, Benoit
;
Farrusseng, David
.
NEW JOURNAL OF CHEMISTRY,
2014, 38 (07)
:3102-3111

Canivet, Jerome
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Lyon 1, CNRS, IRCELYON, UMR 5256, F-69626 Villeurbanne, France Univ Lyon 1, CNRS, IRCELYON, UMR 5256, F-69626 Villeurbanne, France

Bonnefoy, Jonathan
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Lyon 1, CNRS, IRCELYON, UMR 5256, F-69626 Villeurbanne, France Univ Lyon 1, CNRS, IRCELYON, UMR 5256, F-69626 Villeurbanne, France

Daniel, Cecile
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Lyon 1, CNRS, IRCELYON, UMR 5256, F-69626 Villeurbanne, France Univ Lyon 1, CNRS, IRCELYON, UMR 5256, F-69626 Villeurbanne, France

论文数: 引用数:
h-index:
机构:

Coasne, Benoit
论文数: 0 引用数: 0
h-index: 0
机构:
MIT, CNRS, UMI 3466, Cambridge, MA 02139 USA
MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA Univ Lyon 1, CNRS, IRCELYON, UMR 5256, F-69626 Villeurbanne, France

论文数: 引用数:
h-index:
机构:
[5]
Understanding Water Adsorption in Cu-BTC Metal-Organic Frameworks
[J].
Castillo, Juan Manuel
;
Vlugt, Thijs J. H.
;
Calero, Sofia
.
JOURNAL OF PHYSICAL CHEMISTRY C,
2008, 112 (41)
:15934-15939

Castillo, Juan Manuel
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Pablo Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain
Delft Univ Technol, Proc & Energy Lab, NL-2628 CA Delft, Netherlands Univ Pablo Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain

Vlugt, Thijs J. H.
论文数: 0 引用数: 0
h-index: 0
机构:
Delft Univ Technol, Proc & Energy Lab, NL-2628 CA Delft, Netherlands Univ Pablo Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain

Calero, Sofia
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Pablo Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain Univ Pablo Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain
[6]
Investigation of the Water Adsorption Properties and Structural Stability of MIL-100(Fe) with Different Anions
[J].
Chen, Yen-Ru
;
Liou, Kai-Hsin
;
Kang, Dun-Yen
;
Chen, Jiun-Jen
;
Lin, Li-Chiang
.
LANGMUIR,
2018, 34 (14)
:4180-4187

Chen, Yen-Ru
论文数: 0 引用数: 0
h-index: 0
机构:
Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan

Liou, Kai-Hsin
论文数: 0 引用数: 0
h-index: 0
机构:
Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan

Kang, Dun-Yen
论文数: 0 引用数: 0
h-index: 0
机构:
Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan

Chen, Jiun-Jen
论文数: 0 引用数: 0
h-index: 0
机构:
Ind Technol Res Inst, Green Energy & Environm Res Labs, 195,Sec 4,Chung Hsing Rd, Hsinchu 31040, Taiwan Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan

Lin, Li-Chiang
论文数: 0 引用数: 0
h-index: 0
机构:
Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, 151 W Woodruff Ave, Columbus, OH 43210 USA Natl Taiwan Univ, Dept Chem Engn, 1,Sec 4,Roosevelt Rd, Taipei 10617, Taiwan
[7]
Applications of machine learning in metal-organic frameworks
[J].
Chong, Sanggyu
;
Lee, Sangwon
;
Kim, Baekjun
;
Kim, Jihan
.
COORDINATION CHEMISTRY REVIEWS,
2020, 423

Chong, Sanggyu
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea

Lee, Sangwon
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea

Kim, Baekjun
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea

Kim, Jihan
论文数: 0 引用数: 0
h-index: 0
机构:
Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea Korea Adv Inst Sci & Technol KAIST, Dept Chem & Biomol Engn, Daejeon 34141, South Korea
[8]
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019
[J].
Chung, Yongchul G.
;
Haldoupis, Emmanuel
;
Bucior, Benjamin J.
;
Haranczyk, Maciej
;
Lee, Seulchan
;
Zhang, Hongda
;
Vogiatzis, Konstantinos D.
;
Milisavljevic, Marija
;
Ling, Sanliang
;
Camp, Jeffrey S.
;
Slater, Ben
;
Siepmann, J. Ilja
;
Sholl, David S.
;
Snurr, Randall Q.
.
JOURNAL OF CHEMICAL AND ENGINEERING DATA,
2019, 64 (12)
:5985-5998

Chung, Yongchul G.
论文数: 0 引用数: 0
h-index: 0
机构:
Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

论文数: 引用数:
h-index:
机构:

Bucior, Benjamin J.
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Haranczyk, Maciej
论文数: 0 引用数: 0
h-index: 0
机构:
IMDEA Mat Inst, C Eric Kandel 2, Madrid 28906, Spain Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Lee, Seulchan
论文数: 0 引用数: 0
h-index: 0
机构:
Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Zhang, Hongda
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Vogiatzis, Konstantinos D.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA
Univ Minnesota, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA
Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Milisavljevic, Marija
论文数: 0 引用数: 0
h-index: 0
机构:
Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Ling, Sanliang
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Nottingham, Fac Engn, Adv Mat Res Grp, Univ Pk, Nottingham NG7 2RD, England
UCL, Dept Chem, 20 Gordon St, London WC1H OAJ, England Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Camp, Jeffrey S.
论文数: 0 引用数: 0
h-index: 0
机构:
Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Slater, Ben
论文数: 0 引用数: 0
h-index: 0
机构:
UCL, Dept Chem, 20 Gordon St, London WC1H OAJ, England Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Siepmann, J. Ilja
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA
Univ Minnesota, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA
Univ Minnesota, Dept Chem Engn & Mat Sci, 421 Washington Ave SE, Minneapolis, MN 55455 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Sholl, David S.
论文数: 0 引用数: 0
h-index: 0
机构:
Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

Snurr, Randall Q.
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea
[9]
Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
[J].
Chung, Yongchul G.
;
Camp, Jeffrey
;
Haranczyk, Maciej
;
Sikora, Benjamin J.
;
Bury, Wojciech
;
Krungleviciute, Vaiva
;
Yildirim, Taner
;
Farha, Omar K.
;
Sholl, David S.
;
Snurr, Randall Q.
.
CHEMISTRY OF MATERIALS,
2014, 26 (21)
:6185-6192

Chung, Yongchul G.
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Camp, Jeffrey
论文数: 0 引用数: 0
h-index: 0
机构:
Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Haranczyk, Maciej
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Comp Res Div, Berkeley, CA 94720 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Sikora, Benjamin J.
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Bury, Wojciech
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
Warsaw Univ Technol, Dept Chem, PL-00664 Warsaw, Poland Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Krungleviciute, Vaiva
论文数: 0 引用数: 0
h-index: 0
机构:
NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA
Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Yildirim, Taner
论文数: 0 引用数: 0
h-index: 0
机构:
NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA
Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Farha, Omar K.
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah 21589, Saudi Arabia Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Sholl, David S.
论文数: 0 引用数: 0
h-index: 0
机构:
Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

Snurr, Randall Q.
论文数: 0 引用数: 0
h-index: 0
机构:
Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA
[10]
Computational Screening of Metal-Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation
[J].
Daglar, Hilal
;
Keskin, Seda
.
JOURNAL OF PHYSICAL CHEMISTRY C,
2018, 122 (30)
:17347-17357

Daglar, Hilal
论文数: 0 引用数: 0
h-index: 0
机构:
Koc Univ, Dept Chem & Biol Engn, TR-34450 Istanbul, Turkey Koc Univ, Dept Chem & Biol Engn, TR-34450 Istanbul, Turkey

Keskin, Seda
论文数: 0 引用数: 0
h-index: 0
机构:
Koc Univ, Dept Chem & Biol Engn, TR-34450 Istanbul, Turkey Koc Univ, Dept Chem & Biol Engn, TR-34450 Istanbul, Turkey