One Step Further: A Flexible Metal-Organic Framework that Functions as a Dual-Purpose Water Vapor Sorbent

Samuel M. Shabangu; Andrey A. Bezrukov; Alan C. Eaby; Sousa Javan Nikkhah; Shaza Darwish; Varvara I. Nikolayenko; Debobroto Sensharma; Shi Qiang Wang; Matthias Vandichel; Michael J. Zaworotko

doi:10.1021/acsmaterialslett.4c02019

One Step Further: A Flexible Metal-Organic Framework that Functions as a Dual-Purpose Water Vapor Sorbent

Samuel M. Shabangu
, Andrey A. Bezrukov
, Alan C. Eaby
, Sousa Javan Nikkhah
, Shaza Darwish
, Varvara I. Nikolayenko
, Debobroto Sensharma
, Shi Qiang Wang
, Matthias Vandichel
, Michael J. Zaworotko

University of Limerick
Agency for Science, Technology and Research, Singapore

Research output: Contribution to journal › Article › peer-review

Abstract

We report a water induced phase transformation in a flexible MOF, [Zn₃(OH)₂(btca)₂] (Hbtca = 1H-benzotriazole-5-carboxylic acid), that exhibits a two-step water vapor sorption isotherm associated with water-induced phase transformations. Variable temperature X-ray diffraction studies revealed that the dehydrated phase, LP-β, is almost isostructural with the previously reported solvated phase, LP-α. LP-β reversibly transformed to a partially hydrated phase, NP, at 5% RH, and a fully hydrated phase, LP-γ, at 47% RH. Structural studies reveal that host-guest and guest-guest interactions are involved in the NP, LP-α, and LP-γ phases. The LP-β phase, however, is atypical; molecular modeling studies indicating that it is indeed energetically favorable as a LP structure. To our knowledge, [Zn₃(OH)₂(btca)₂] is only the second sorbent that exhibits water induced LP-NP-LP transformations (after MIL-53) and represents the first regeneration optimized sorbent (ROS) with two steps at RH ranges relevant for both atmospheric water harvesting and dehumidification.

Original language	English
Pages (from-to)	433-441
Number of pages	9
Journal	ACS Materials Letters
Volume	7
Issue number	2
DOIs	https://doi.org/10.1021/acsmaterialslett.4c02019
Publication status	Published - 3 Feb 2025

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SDG 6 Clean Water and Sanitation

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10.1021/acsmaterialslett.4c02019

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title = "One Step Further: A Flexible Metal-Organic Framework that Functions as a Dual-Purpose Water Vapor Sorbent",

abstract = "We report a water induced phase transformation in a flexible MOF, [Zn3(OH)2(btca)2] (Hbtca = 1H-benzotriazole-5-carboxylic acid), that exhibits a two-step water vapor sorption isotherm associated with water-induced phase transformations. Variable temperature X-ray diffraction studies revealed that the dehydrated phase, LP-β, is almost isostructural with the previously reported solvated phase, LP-α. LP-β reversibly transformed to a partially hydrated phase, NP, at 5\% RH, and a fully hydrated phase, LP-γ, at 47\% RH. Structural studies reveal that host-guest and guest-guest interactions are involved in the NP, LP-α, and LP-γ phases. The LP-β phase, however, is atypical; molecular modeling studies indicating that it is indeed energetically favorable as a LP structure. To our knowledge, [Zn3(OH)2(btca)2] is only the second sorbent that exhibits water induced LP-NP-LP transformations (after MIL-53) and represents the first regeneration optimized sorbent (ROS) with two steps at RH ranges relevant for both atmospheric water harvesting and dehumidification.",

author = "Shabangu, \{Samuel M.\} and Bezrukov, \{Andrey A.\} and Eaby, \{Alan C.\} and Nikkhah, \{Sousa Javan\} and Shaza Darwish and Nikolayenko, \{Varvara I.\} and Debobroto Sensharma and Wang, \{Shi Qiang\} and Matthias Vandichel and Zaworotko, \{Michael J.\}",

note = "Publisher Copyright: {\textcopyright} 2025 The Authors. Published by American Chemical Society.",

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doi = "10.1021/acsmaterialslett.4c02019",

language = "English",

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T2 - A Flexible Metal-Organic Framework that Functions as a Dual-Purpose Water Vapor Sorbent

AU - Shabangu, Samuel M.

AU - Bezrukov, Andrey A.

AU - Eaby, Alan C.

AU - Nikkhah, Sousa Javan

AU - Darwish, Shaza

AU - Nikolayenko, Varvara I.

AU - Sensharma, Debobroto

AU - Wang, Shi Qiang

AU - Vandichel, Matthias

AU - Zaworotko, Michael J.

PY - 2025/2/3

Y1 - 2025/2/3

N2 - We report a water induced phase transformation in a flexible MOF, [Zn3(OH)2(btca)2] (Hbtca = 1H-benzotriazole-5-carboxylic acid), that exhibits a two-step water vapor sorption isotherm associated with water-induced phase transformations. Variable temperature X-ray diffraction studies revealed that the dehydrated phase, LP-β, is almost isostructural with the previously reported solvated phase, LP-α. LP-β reversibly transformed to a partially hydrated phase, NP, at 5% RH, and a fully hydrated phase, LP-γ, at 47% RH. Structural studies reveal that host-guest and guest-guest interactions are involved in the NP, LP-α, and LP-γ phases. The LP-β phase, however, is atypical; molecular modeling studies indicating that it is indeed energetically favorable as a LP structure. To our knowledge, [Zn3(OH)2(btca)2] is only the second sorbent that exhibits water induced LP-NP-LP transformations (after MIL-53) and represents the first regeneration optimized sorbent (ROS) with two steps at RH ranges relevant for both atmospheric water harvesting and dehumidification.

AB - We report a water induced phase transformation in a flexible MOF, [Zn3(OH)2(btca)2] (Hbtca = 1H-benzotriazole-5-carboxylic acid), that exhibits a two-step water vapor sorption isotherm associated with water-induced phase transformations. Variable temperature X-ray diffraction studies revealed that the dehydrated phase, LP-β, is almost isostructural with the previously reported solvated phase, LP-α. LP-β reversibly transformed to a partially hydrated phase, NP, at 5% RH, and a fully hydrated phase, LP-γ, at 47% RH. Structural studies reveal that host-guest and guest-guest interactions are involved in the NP, LP-α, and LP-γ phases. The LP-β phase, however, is atypical; molecular modeling studies indicating that it is indeed energetically favorable as a LP structure. To our knowledge, [Zn3(OH)2(btca)2] is only the second sorbent that exhibits water induced LP-NP-LP transformations (after MIL-53) and represents the first regeneration optimized sorbent (ROS) with two steps at RH ranges relevant for both atmospheric water harvesting and dehumidification.

UR - https://www.scopus.com/pages/publications/85216921771

U2 - 10.1021/acsmaterialslett.4c02019

DO - 10.1021/acsmaterialslett.4c02019

M3 - Article

AN - SCOPUS:85216921771

SN - 2639-4979

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JO - ACS Materials Letters

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IS - 2

ER -

One Step Further: A Flexible Metal-Organic Framework that Functions as a Dual-Purpose Water Vapor Sorbent

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