Solid-state NMR data for: Sequential pore functionalization in MOFs for enhanced carbon dioxide capture
Data files
Nov 24, 2024 version files 2.18 MB
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Data_Solid-state_NMR.zip
2.18 MB
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README.md
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Abstract
The capture of carbon dioxide (CO2) is crucial for reducing greenhouse emissions and achieving net-zero emission goals. Metal−organic frameworks (MOFs) present a promising solution for carbon capture due to their structural adaptability, tunability, porosity, and pore modification. In this research, we explored the use of a copper (Cu(II))-based MOF called mCBMOF-1. After activation, mCBMOF-1 generates one-dimensional channels with square cross sections, featuring sets of four Cu(II) open metal sites spaced by 6.042 Å, allowing strong interactions with coordinating molecules. To investigate this capability, mCBMOF-1 was exposed to ammonia (NH3) gas, resulting in hysteretic NH3 isotherms indicative of strong interactions between Cu(II) and NH3. At 150 mbar and 298 K, the NH3-loaded (∼1 mmol/g) material exhibited a 106% increase in CO2 uptake compared to that of the pristine mCBMOF-1. Carbon-13 solid-state nuclear magnetic resonance spectra and density functional theory calculations confirmed that the sequential loading of NH3 followed by CO2 adsorption generated a copper-carbamic acid complex within the pores of mCBMOF-1. Our study highlights the effectiveness of sequential pore functionalization in MOFs as an attractive strategy for enhancing the interactions of MOFs with small molecules such as CO2.
README: Solid-state NMR data for: Sequential pore functionalization in MOFs for enhanced carbon dioxide capture
https://doi.org/10.5061/dryad.v15dv426b
Description of the data and file structure
This dataset includes solid-state 13C NMR data of as-made MOF and CO2 loading with functionalized MOF. The corresponding authors for the study 'Sequential Pore Functionalization in MOFs for Enhanced Carbon Dioxide Capture', in which this dataset is utilized, are Dr. Hongliang Huang and Dr. Kyriakos C. Stylianou.
Solid-state NMR contains solid-state NMR data on 13C nuclei, which were collected at 400 MHz magnetic fields with magic angle spinning (MAS).
- The subfolder of “as-made MOF” represents materials without functionalization.
- The subfolder of "functionalized MOF" represents functionalization of as-made MOF.
- The subfolder of "CO2_functionalized MOF" represents functionalization of as-made MOF, followed by CO2 loading.
- The subfolder of "DABCO" represents DABCO ligands.
- The subfolder of "mCB" represents mCB ligands.