Solid-state NMR data for: Sequential pore functionalization in MOFs for enhanced carbon dioxide capture

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 confi..., , , # Solid-state NMR data for: Sequential pore functionalization in MOFs for enhanced carbon dioxide capture

[https://doi.org/10.5061/dryad.v15dv426b](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 ...