Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary de...

Using the nonlocal density functional theory, we investigate adsorption of N2 (77 K), Ar (77 K), and CO2 (273 K) and respective adsorption-induced deformation of microporous carbons. We show that the smallest micropores comparable in size and even smaller than the nominal molecular diameter of the adsorbate contribute significantly to the development of the adsorption stress. While pores of app...

In the present work, the nano-NaX zeolite and micro-NaX zeolite were synthesized via hydrothermal method. Then, the adsorption capacities and isotherms of pure gases CO2 and CH4 on the synthesized zeolite nanoparticles were determined at three temperatures of 288, 298 and 308 K and various pressures from 1 up to 20 bar. Adsorption capacities of CO2 on the nano-sized zeolites NaX were showed to ...

Two rht-type metal-organic frameworks (MOFs) based upon the tetrazolate moiety and pyrazolate moiety, respectively, have been investigated for carbon dioxide (CO2) adsorption and selective adsorption of CO2 over CH4, which shows that the rht-MOF featuring the pyrazolate moiety demonstrates superior performances compared to the rht-MOF based on the tetrazolate moiety. In spite of more exposed ni...

In situ FT-IR spectroscopy was exploited to study the adsorption of CO2 and CO on commercially available yttria-stabilized ZrO2 (8 mol % Y, YSZ-8), Y2O3, and ZrO2. All three oxides were pretreated at high temperatures (1173 K) in air, which leads to effective dehydroxylation of pure ZrO2. Both Y2O3 and YSZ-8 show a much higher reactivity toward CO and CO2 adsorption than ZrO2 because of more fa...

We report on a facile and rapid microwave-assisted method for preparing a sodium-cadmium metal-organic framework (having coordinatively unsaturated sodium ions) that considerably shortens the conventional synthesis time from 5 days to 1 hour. The obtained (Na,Cd)-MOF showed an excellent volumetric CO2 adsorption capacity (5.2 mmol cm(-3) at 298 K and 1 bar) and better CO2 adsorption properties ...

Molybdenum disulfide (MoS2), a kind of graphene-like, two-dimensional material, has attracted great interest because of its unique properties and potential applications in electronics and sensors. In this paper, first-principle calculations and grand canonical Monte Carlo (GCMC) simulations are performed and used to show that the MoS2 layer is efficient at absorbing non-polar gases. Compared wi...

The synthesis and structure of the 4,4′-dipyridyl N,N′-donor ligand with a central thiazolo[5,4-d]thiazole (tztz) unit, named Dptztz is presented. With the linker Dptztz and isophthalate (benzene-1,3-dicarboxylate, 1,3-BDC2−) the mixed-linker, two-dimensional coordination network [Zn(1,3-BDC)Dptztz]·DMF could be obtained (DMF = dimethylformamide), which belongs to the class of coordination poly...

The interlamellar spacing of layered double hydroxides (LDHs) was enlarged by dodecyl sulfonate ions firstly, and then, (3-aminopropyl)triethoxysilane (APS) was chemically grafted (APS/LDHs). The structural characteristics and thermal stability of these prepared samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), reflectance Fourier transform infrared ...

The separation, capture, and storage of CO2 , the major greenhouse gas, from industrial gas streams has received considerable attention in recent years because of concerns about environmental effects of increasing CO2 concentration in the atmosphere. An emerging area of research utilizes reversible CO2 sorbents to increase conversion and rate of forward reactions for equilibrium-controlled reac...