The present work presents a useful comparison of micropore size distributions (MPSDs) obtained from gas adsorption and image analysis of high-resolution transmission electron micrographs. It is shown that the MPSD obtained for a chemical activated carbon is concordant with that obtained from CO2 adsorption. In addition, this technique has allowed us to obtain the MPSD of a carbon molecular siev...

A hierarchical computational approach is introduced that combines materials screening with process optimization. This approach leads to novel materials for cost-effective CO2 capture. Zeolites are screened using shape, size, and adsorption selectivities. Next, process optimization is introduced to generate a rank-ordered list based on total cost of capture and compression. We not only select th...

Different alkylamine molecules were post-synthetically tethered to the unsaturated Cr(III) centers in the metal-organic framework MIL-101. The resultant metal-organic frameworks show almost no N2 adsorption with significantly enhanced CO2 capture under ambient conditions as a result of the interaction between amine groups and CO2 molecules. Given the extraordinary stability, high CO2 uptake, ul...

A new microporous framework, Zn(NDC)(DPMBI) (where NDC = 2,7-naphthalene dicarboxylate and DPMBI = N,N'-di-(4-pyridylmethyl)-1,2,4,5-benzenetetracarboxydiimide), containing the redox-active benzenetetracarboxydiimide (also known as pyromellitic diimide) ligand core has been crystallographically characterised and exhibits a BET surface area of 608.2 ± 0.7 m(2) g(-1). The crystallinity of the mat...

This study aimed to investigate the adsorption of CH4, CO2, H2S at a temperature of 298.15 K and pressurerange of 0.1 to 30 atm, and compare the results with experimental data for MIL-47 using GCMC. Themaximum CH4, CO2 and H2S adsorptions were 3.6, 10.45, and 12.57 mol.kg-1, respectively. In addition, theselectivity for binary mixtures of CH4/CO2 and CH4/H2S was calculated. Th...

Raman spectroscopy has been linked to a high-pressure optical cell for the in situ study of supercritical carbon dioxide (SC-CO2)-solute interactions. The body of the cell is made of a stainless steel cylinder enclosing a volumetric capacity of 24 mL, allowing optical access through sapphire windows on both ends. An argon ion laser was used for the excitation and Raman spectra were collected in...

The accuracy of five recently proposed van der Waals (vdW) density functionals (optB86b, optB88, optPBE, revPBE, and rPW86), the semiempirical vdW method of Grimme (DFT-D2), and conventional local (LDA) and gradient-corrected (GGA-PBE) density functionals are assessed with respect to experimental enthalpies (ΔH) for CO2 adsorption in four prototypical metal organic frameworks (MOFs) containing ...

It has recently been shown that thin polymer films in the nanometer thickness range exhibit anomalous swelling maxima in supercritical CO2 (Sc-Co2) in the vicinity of the critical point of CO2. The adsorption isotherm of CO2 on carbon black, silica surfaces, porous zeolites, and other surfaces, is known to exhibit anomalous maxima under similar CO2 conditions. It is believed that because CO2 po...

A specific bifunctional molecule containing amidine is prepared to construct a CO2-responsive surface via molecular self-assembly. The smart surface undergoes CO2-responsive switching of surface charges and wettability, leading to distinctively selective adsorption of hydrophobic/hydrophilic molecules.

The objective of this research was to investigate CO2 adsorption capacity of tetraethylenepentamine-functionalized basic-modified calcined hydrotalcite (TEPA/b-cHT) sorbents at atmospheric pressure formed under varying TEPA loading levels, temperatures, sorbent weight to total gaseous flow rate (W/F) ratios and CO2 concentrations in the influent gas. The TEPA/b-cHT sorbents were characterized b...