DOI: 10.5061/dryad.h70rxwdsx
title: Data from: Molecular-level CO2 adsorption behavior in amine-modified sorbents within a controlled CO2/H2O environment

description: This dataset supports the study "Discerning molecular-level CO2
 adsorption behavior in amine-modified sorbents within a controlled CO2/H2O
 environment towards direct air capture", in which solid-state NMR
 spectroscopy was employed to elucidate CO2 adsorption from dilute,
 humidified CO2 streams onto an amine-modified benchmark direct air capture
 (DAC) adsorbent. The dataset includes 1D 1H/13C MAS, 2D 1H-13C HETCOR NMR,
 and 1H R2/R1ρ relaxometry, which reveal the influence of H2O on CO2
 adsorption behavior. The results demonstrate the stepwise formation of
 ammonium carbamate, carbamic acid, and physisorbed CO2 as a
 function of CO2 concentration. Additionally, relaxation studies reveal
 both pore opening associated with sorbent swelling and varied H2O
 adsorption.
description: # Data from: Molecular-level CO2 adsorption behavior in amine-modified
 sorbents within a controlled CO2/H2O environment
 [https://doi.org/10.5061/dryad.h70rxwdsx](https://doi.org/10.5061/dryad.h70rxwdsx) This dataset includes solid-state NMR data to report qualitative 1H and 13C, quantitative13C results under dry and humid conditions (30% RH and 80% RH), and time-resolved CPMG echo train decays to report time-dependent R2 in water of benchmark sorbent materials. \## Description of the data and file structure 1\. **Solid-state NMR_coadsorption** contains solid-state NMR data on both 1H and 13C nuclei. The experiments were conducted at high magnetic fields with magic angle spinning (MAS). The folder structure provides essential information on the experimental setup. * The subfolder starting with “**Lewatit_activated..**” represents activated materials, followed by the observed nuclei and measurement method. - The subfolder starting with “**Lewatit_D2O_activated..**” represents materials preprocessed with D2O before activation, followed by the observed nuclei and measurement method. * The subfolder starting with “**Lewatit_DryCO2..**” represents CO2 adsorption without water, followed by adsorption temperature, CO2 partial pressure, observed nuclei, measurement method. If air exposure occurs after the adsorption, the folder name includes “airexposure”. - The subfolder starting with “**Lewatit_WetCO2..**” represents CO2 adsorption in the presence of water, followed by adsorption temperature, relative humidity, CO2 partial pressure, observed nuclei, and measurement method. * The subfolder starting with “**Lewatit_WetN2..**” represents adsorption without CO2 (N2 only) in the presence of water, followed by adsorption temperature, relative humidity, water type (D2O or H2O), observed nuclei, and measurement method. 2\. **MOUSE_H2O_D2O** contains CPMG data for time-resolved R2 measurements, collected using a PM 25 NMR-MOUSE interfaced to a Kea II spectrometer using Magritek's Prospa software. The subfolder names specify the solvent (either H2O or D2O) used and the duration of the experiment to monitor R2 profiles. Within each subfolder, the experiments are labeled as cpmg#, where the number represents the specific experiment number. Each folder contains two primary data files: “data.csv”, which holds the raw echo train data and the corresponding time vector, and “spectrum.csv”, which contains the R2 distribution data derived through Laplace inversion performed by Prospa.