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Article

3 Citations

2,506 Views

16 Pages

Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants

Celia Adjal,
Nabila Guechtouli,
Vicente Timón,
Francisco Colmenero and
Dalila Hammoutène

Molecules2024, 29(13), 3140;https://doi.org/10.3390/molecules29133140

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2 July 2024

Copper squarate is a metal–organic framework with an oxo-carbonic anion organic linker and a doubly charged metal mode. Its structure features large channels that facilitate the adsorption of relatively small molecules. This study focuses on ex...

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Communication

4 Citations

3,860 Views

11 Pages

Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework

Francisco Colmenero,
Álvaro Lobato and
Vicente Timón

Solids2022, 3(2), 374-384;https://doi.org/10.3390/solids3020026

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18 June 2022

The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. The compressibility of this material is studied by optimizing the structure under different isot...

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