Guest-induced structural deformation in Cu-based metal-organic framework upon hydrocarbon adsorption

Azahara Luna-Triguero; Eduardo Andres-Garcia; Pedro Leo; Willy Rook; Freek Kapteijn

doi:10.1016/j.micromeso.2023.112699

Guest-induced structural deformation in Cu-based metal-organic framework upon hydrocarbon adsorption

Azahara Luna-Triguero (Corresponding author), Eduardo Andres-Garcia, Pedro Leo, Willy Rook, Freek Kapteijn

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

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Abstract

In a world where capture and separation processes represent above 10% of global energy consumption, novel porous materials, such as Metal-Organic Frameworks (MOFs) used in adsorption-based processes are a promising alternative to dethrone the high-energy-demanding distillation. Shape and size tailor-made pores in combination with Lewis acidic sites can enhance the adsorbate-adsorbent interactions. Understanding the underlying mechanisms of adsorption is essential to designing and optimizing capture and separation processes. Herein, we analyze the adsorption behaviour of light hydrocarbons (methane, ethane, ethylene, propane, and propylene) in two synthesized copper-based MOFs, Cu-MOF-74 and URJC-1. The experimental and computational adsorption curves reveal a limited effect of the exposed metal centers on the olefins. The lower interaction Cu-olefin is also reflected in the calculated enthalpy of adsorption and binding geometries. Moreover, the diamond-shaped pores' deformation upon external stimuli is first reported in URJC-1. This phenomenon is highlighted as the key to understanding the adsorbent's responsive mechanisms and potential in future industrial applications.

Original language	English
Article number	112699
Number of pages	11
Journal	Microporous and Mesoporous Materials
Volume	360
DOIs	https://doi.org/10.1016/j.micromeso.2023.112699
Publication status	Published - Oct 2023

Funding

The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Pedro Leo and Eduardo Andres-Garcia reports financial support was provided by Spain Ministry of Science and Innovation. The authors declare no conflict of interest.The authors thank the Spanish Ministry of Science and Innovation and the Spanish State Research Agency for the financial support (ProjectPGC2018-099296-B-I00). This work is supported by the Irene Curie Fellowship (ICF). E. A.-G thanks MICINN for a Juan de la Cierva Formación fellowship (FJC2019-039015-I) and Margarita Salas fellowship (MS21-035). The authors thank the Spanish Ministry of Science and Innovation and the Spanish State Research Agency for the financial support (ProjectPGC2018-099296-B-I00). This work is supported by the Irene Curie Fellowship ( ICF ). E. A.-G thanks MICINN for a Juan de la Cierva Formación fellowship (FJC2019-039015-I) and Margarita Salas fellowship (MS21-035).

Funders	Funder number
Ministerio de Ciencia e Innovación
Agencia Estatal de Investigación	ProjectPGC2018-099296-B-I00

Keywords

Adsorption
Flexibility
Hydrocarbons
Open metal sites
Separation

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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title = "Guest-induced structural deformation in Cu-based metal-organic framework upon hydrocarbon adsorption",

abstract = "In a world where capture and separation processes represent above 10\% of global energy consumption, novel porous materials, such as Metal-Organic Frameworks (MOFs) used in adsorption-based processes are a promising alternative to dethrone the high-energy-demanding distillation. Shape and size tailor-made pores in combination with Lewis acidic sites can enhance the adsorbate-adsorbent interactions. Understanding the underlying mechanisms of adsorption is essential to designing and optimizing capture and separation processes. Herein, we analyze the adsorption behaviour of light hydrocarbons (methane, ethane, ethylene, propane, and propylene) in two synthesized copper-based MOFs, Cu-MOF-74 and URJC-1. The experimental and computational adsorption curves reveal a limited effect of the exposed metal centers on the olefins. The lower interaction Cu-olefin is also reflected in the calculated enthalpy of adsorption and binding geometries. Moreover, the diamond-shaped pores' deformation upon external stimuli is first reported in URJC-1. This phenomenon is highlighted as the key to understanding the adsorbent's responsive mechanisms and potential in future industrial applications.",

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author = "Azahara Luna-Triguero and Eduardo Andres-Garcia and Pedro Leo and Willy Rook and Freek Kapteijn",

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doi = "10.1016/j.micromeso.2023.112699",

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AU - Luna-Triguero, Azahara

AU - Andres-Garcia, Eduardo

AU - Leo, Pedro

AU - Rook, Willy

AU - Kapteijn, Freek

PY - 2023/10

Y1 - 2023/10

N2 - In a world where capture and separation processes represent above 10% of global energy consumption, novel porous materials, such as Metal-Organic Frameworks (MOFs) used in adsorption-based processes are a promising alternative to dethrone the high-energy-demanding distillation. Shape and size tailor-made pores in combination with Lewis acidic sites can enhance the adsorbate-adsorbent interactions. Understanding the underlying mechanisms of adsorption is essential to designing and optimizing capture and separation processes. Herein, we analyze the adsorption behaviour of light hydrocarbons (methane, ethane, ethylene, propane, and propylene) in two synthesized copper-based MOFs, Cu-MOF-74 and URJC-1. The experimental and computational adsorption curves reveal a limited effect of the exposed metal centers on the olefins. The lower interaction Cu-olefin is also reflected in the calculated enthalpy of adsorption and binding geometries. Moreover, the diamond-shaped pores' deformation upon external stimuli is first reported in URJC-1. This phenomenon is highlighted as the key to understanding the adsorbent's responsive mechanisms and potential in future industrial applications.

AB - In a world where capture and separation processes represent above 10% of global energy consumption, novel porous materials, such as Metal-Organic Frameworks (MOFs) used in adsorption-based processes are a promising alternative to dethrone the high-energy-demanding distillation. Shape and size tailor-made pores in combination with Lewis acidic sites can enhance the adsorbate-adsorbent interactions. Understanding the underlying mechanisms of adsorption is essential to designing and optimizing capture and separation processes. Herein, we analyze the adsorption behaviour of light hydrocarbons (methane, ethane, ethylene, propane, and propylene) in two synthesized copper-based MOFs, Cu-MOF-74 and URJC-1. The experimental and computational adsorption curves reveal a limited effect of the exposed metal centers on the olefins. The lower interaction Cu-olefin is also reflected in the calculated enthalpy of adsorption and binding geometries. Moreover, the diamond-shaped pores' deformation upon external stimuli is first reported in URJC-1. This phenomenon is highlighted as the key to understanding the adsorbent's responsive mechanisms and potential in future industrial applications.

KW - Adsorption

KW - Flexibility

KW - Hydrocarbons

KW - Open metal sites

KW - Separation

UR - https://www.scopus.com/pages/publications/85162023964

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DO - 10.1016/j.micromeso.2023.112699

M3 - Article

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VL - 360

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JF - Microporous and Mesoporous Materials

M1 - 112699

ER -

Guest-induced structural deformation in Cu-based metal-organic framework upon hydrocarbon adsorption

Abstract

Funding

Keywords

UN SDGs

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