MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

Nikita Hanikel; Daria Kurandina; Saumil Chheda; Zhiling Zheng; Zichao Rong; S. Ephraim Neumann; Joachim Sauer; J. Ilja Siepmann; Laura Gagliardi; Omar M. Yaghi

doi:10.1021/acscentsci.3c00018

MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

Nikita Hanikel, Daria Kurandina, Saumil Chheda, Zhiling Zheng, Zichao Rong, S. Ephraim Neumann, Joachim Sauer, J. Ilja Siepmann, Laura Gagliardi, Omar M. Yaghi

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Abstract

A linker extension strategy for generating metal-organic frameworks (MOFs) with superior moisture-capturing properties is presented. Applying this design approach involving experiment and computation results in MOF-LA2-1 {[Al(OH)(PZVDC)], where PZVDC^2- is (E)-5-(2-carboxylatovinyl)-1H-pyrazole-3-carboxylate}, which exhibits an approximately 50% water capacity increase compared to the state-of-the-art water-harvesting material MOF-303. The power of this approach is the increase in pore volume while retaining the ability of the MOF to harvest water in arid environments under long-term uptake and release cycling, as well as affording a reduction in regeneration heat and temperature. Density functional theory calculations and Monte Carlo simulations give detailed insight pertaining to framework structure, water interactions within its pores, and the resulting water sorption isotherm.

Original language	English (US)
Pages (from-to)	551-557
Number of pages	7
Journal	ACS Central Science
Volume	9
Issue number	3
DOIs	https://doi.org/10.1021/acscentsci.3c00018
State	Published - Mar 22 2023

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© 2023 The Authors. Published by American Chemical Society.

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title = "MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting",

abstract = "A linker extension strategy for generating metal-organic frameworks (MOFs) with superior moisture-capturing properties is presented. Applying this design approach involving experiment and computation results in MOF-LA2-1 {[Al(OH)(PZVDC)], where PZVDC2- is (E)-5-(2-carboxylatovinyl)-1H-pyrazole-3-carboxylate}, which exhibits an approximately 50% water capacity increase compared to the state-of-the-art water-harvesting material MOF-303. The power of this approach is the increase in pore volume while retaining the ability of the MOF to harvest water in arid environments under long-term uptake and release cycling, as well as affording a reduction in regeneration heat and temperature. Density functional theory calculations and Monte Carlo simulations give detailed insight pertaining to framework structure, water interactions within its pores, and the resulting water sorption isotherm.",

author = "Nikita Hanikel and Daria Kurandina and Saumil Chheda and Zhiling Zheng and Zichao Rong and Neumann, {S. Ephraim} and Joachim Sauer and Siepmann, {J. Ilja} and Laura Gagliardi and Yaghi, {Omar M.}",

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AU - Hanikel, Nikita

AU - Kurandina, Daria

AU - Chheda, Saumil

AU - Zheng, Zhiling

AU - Rong, Zichao

AU - Neumann, S. Ephraim

AU - Sauer, Joachim

AU - Siepmann, J. Ilja

AU - Gagliardi, Laura

AU - Yaghi, Omar M.

PY - 2023/3/22

Y1 - 2023/3/22

N2 - A linker extension strategy for generating metal-organic frameworks (MOFs) with superior moisture-capturing properties is presented. Applying this design approach involving experiment and computation results in MOF-LA2-1 {[Al(OH)(PZVDC)], where PZVDC2- is (E)-5-(2-carboxylatovinyl)-1H-pyrazole-3-carboxylate}, which exhibits an approximately 50% water capacity increase compared to the state-of-the-art water-harvesting material MOF-303. The power of this approach is the increase in pore volume while retaining the ability of the MOF to harvest water in arid environments under long-term uptake and release cycling, as well as affording a reduction in regeneration heat and temperature. Density functional theory calculations and Monte Carlo simulations give detailed insight pertaining to framework structure, water interactions within its pores, and the resulting water sorption isotherm.

AB - A linker extension strategy for generating metal-organic frameworks (MOFs) with superior moisture-capturing properties is presented. Applying this design approach involving experiment and computation results in MOF-LA2-1 {[Al(OH)(PZVDC)], where PZVDC2- is (E)-5-(2-carboxylatovinyl)-1H-pyrazole-3-carboxylate}, which exhibits an approximately 50% water capacity increase compared to the state-of-the-art water-harvesting material MOF-303. The power of this approach is the increase in pore volume while retaining the ability of the MOF to harvest water in arid environments under long-term uptake and release cycling, as well as affording a reduction in regeneration heat and temperature. Density functional theory calculations and Monte Carlo simulations give detailed insight pertaining to framework structure, water interactions within its pores, and the resulting water sorption isotherm.

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MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

Abstract

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UN SDGs

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