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Naphthalene (NAP) is a typical gaseous polycyclic aromatic hydrocarbons (PAHs) pollutant that displays toxicological effects on biosystems. Ordered mesoporous carbon has relatively adequate adsorption capacity; however, the attached hydrophilic functional groups were proven to affect the adsorption performance in the presence of moisture. In this paper, trimethylchlorosilane (TMCS) is used to carry out the hydrophobic modification of ordered mesoporous carbon FDU-15, and the adsorption and desorption properties of FDU-15 were studied. Furthermore, the adsorption isotherms of naphthalene on FDU-15 and modified FDU-15 were fitted by L-F equation, and the kinetic parameters of desorption of naphthalene on modified FDU-15 were analyzed based on the method of temperature programming desorption (TPD). The results showed that the micropore volume and specific surface area of FDU-15 were significantly increased after hydrophobically modified by TMCS, and the polar functional groups of the hydrophobically modified FDU-15 were significantly reduced. Furthermore, the adsorption of naphthalene by FDU-15 before and after modification conformed to the L-F equation (R2 > 99%), and the adsorption of naphthalene by modified FDU-5 at low concentration was significantly improved due to the increase of micropores. Based on desorption kinetic performance study of modified FDU-15, it can be seen that the adsorption kinetic characteristics of naphthalene on the modified FDU-15 conform to the mechanical function of the JMA equation. When the mass ratio of TMCs to FDU-15 is 1:10 in the modification process, the pore structure and surface hydrophobicity of the modified FDU-15 reach an excellent balance. At this time, the adsorbent had the optimum desorption performance under experimental conditions, and the desorption activation energy was decreased from 60.98 kJ/mol of FDU-15 to 50.28 kJ/mol. [ABSTRACT FROM AUTHOR]

Capturing and recovering naphthalene as a profitable chemical from hot flue gas are of significance in terms of environmental protection with economic benefits, for which the adsorption technology using high-performance sorbents provides the key step for success in practical applications. Carbonaceous materials with hydrophobic natures have been shown to render high affinities with non-polar naphthalene, but remain challenging due to difficulties in tackling the trade-off between adsorption and desorption. This work reports a systematic investigation with deeper insights into adsorption equilibria, kinetics and regenerabilities of gaseous naphthalene on typical carbonaceous sorbents originated from different texture properties, including ordered mesoporous carbons (CMK-3, CMK-5 and FDU-15), carbon nanotubes (SWCNT and MWCNT) and a coconut-shell-based activated carbon (AC). The adsorption isotherm and breakthrough curves at wide feed concentration ranges and temperature programmed desorption curves for each sorbent were obtained along with series of theoretical model fitting. FDU-15 and CMK-5 were demonstrated as superior sorbents with high maximum adsorption capacities (1.13 and 1.735 mmol/g) and low desorption activation energy (62.66 and 72.68 kJ/mol), respectively exhibiting advantages of the 3-dimensional diffusion-controlled desorption upon a hexagonal pore arrangement and the efficient adsorption upon a reasonable mesopore-micropore hierarchical structure, in contrast to poor kinetics on pure microporosity (AC) and 1-dimensional topologies (CNTs). Deeper insights into the morphology-affinity relationship revealed advantageous naphthalene transport behaviors over 3-dimensional ordered mesoporosities with appropriate coexisting microporosities and narrower primary size (2–5 nm) or diverse forms of mesopore, which contribute toward reaching comprehensive balances of sorption performances. [Display omitted] • Adsorption equilibria of gaseous naphthalene on carbonaceous sorbents are obtained. • Regenerability with desorption kinetic triplet for each sorbent is quantified. • Ordered mesoporous carbons, FDU-15 and CMK-5, are demonstrated as superior sorbents. • 3-dimensional ordered mesoporosities with narrower primary size (2–5 nm) are favored. • Micropore-mesopore hierarchical structure gives high adsorption/desorption kinetics. [ABSTRACT FROM AUTHOR]

The adsorption of three typical polycyclic aromatic hydrocarbons (PAHs), naphthalene, phenanthrene, and pyrene with different ring numbers, on a common mesoporous material (MCM-41) was simulated based on a well-validated model. The adsorption equilibriums (isotherms), states (angle distributions and density profiles), and interactions (radial distribution functions) of three PAHs within the mesopores were studied in detail. The results show that the simulated isotherms agreed with previous experimental results. Each of the PAHs with flat molecules showed an adsorption configuration that was parallel to the surface of the pore, in the following order according to the degree of arrangement: pyrene (Pyr) > phenanthrene (Phe) > naphthalene (Nap). In terms of the interaction forces, there were no hydrogen bonds or other strong polar forces between the PAHs and MCM-41, and the O–H bond on the adsorbent surface had a unique angle in relation to the PAH molecular plane. The polarities of different H atoms on the PAHs were roughly the same, while those of the C atoms on the PAHs decreased from the molecular centers to the edges. The increasing area of the π-electron plane on the PAHs with the increasing ring number could lead to stronger adsorption interactions, and thus a shorter distance between the adsorbate and the adsorbent. [ABSTRACT FROM AUTHOR]

• The properties of ECSCs are controllable by adjusting the fuel in SCS process. • The superb S bet , V P, and V meso of ECSCs are beneficial to improve the naphthalene adsorption capacity. • ECSCs exhibit unprecedented high capacity, fast kinetics, and low desorption energy. Sorptive capture and recycling of gaseous naphthalene from industrial emissions are of both environmental significance and economic benefit. Constructing carbonaceous sorbents with matchable pore size and adequate active sites is significant towards the trade-off between adsorption and desorption for naphthalene. In this study, we developed a series of porous carbonaceous sorbents (ECSCs) using facile, inexpensive, and effective solution combustion synthesis (SCS) with subsequent calcination and pickling. The MgO@C precursors were fabricated via a fast and self-exothermic combustion reaction, and after calcination and MgO removal by pickling, the tailored pore structure was created. The morphology, porous structure, and surface chemical properties of ECSCs are precisely controlled by adjusting the type and content of fuel in combustion. For the optimized ECSC-G14 prepared on fuel-balanced condition, its layer-by-layer network facilitates adsorption mass transfer, and its high specific surface area (1987 m2·g−1) and abundant 3–6 nm mesoporosity promotes the accessibility of active sites. Consequently, an unprecedented high naphthalene uptake (3.075 mmol·g−1 at 398 K) and fast kinetics (∼1.43 × 10−2 s−1 at 2.82 × 10−3 mol·m−3 feed concentration) were achieved. Combined characterization and molecular calculation revealed the synergistic contribution of O and N to reversible adsorption with superb regenerability (E a of 42.71 kJ·mol−1) and cyclic properties. This study provides an effective strategy and theoretical support to customize the properties of porous carbons, overcoming the adsorption–desorption dilemma for gas purification. [ABSTRACT FROM AUTHOR]

Adsorptive removal of gas phase low concentration macromolecular organic component, represented by naphthalene, from the enclosed space using ordered mesoporous carbon (OMC) has been studied by molecular simulation and experimental investigation. The simulation results indicated that both adsorption capacity and adsorption stability of the OMCs for naphthalene decreased with the increase of pore sizes from 2 nm to 8 nm. Characterizations showed that the prepared OMCs had the pore structure similar to the simulated OMCs except for the rough surface. In particular, the adsorption performance of the prepared OMCs was significantly lower than that of the simulated OMCs when pore size was 2 nm and 3 nm, which was attributed to the rough inner surface of these adsorbents, blocking the narrow pore channels and significantly reducing the pore volume. OMC with pore size of 4 nm had the highest adsorption amount for naphthalene. The co-adsorption experiments in the presence of both naphthalene and toluene, acetone or water showed the adsorption performance of OMCs for naphthalene were almost unaffected by the presence of low concentration toluene and acetone, as well as high relative humidity. [Display omitted] • Adsorption of naphthalene by OMCs were investigated by simulation and experiment. • Realistic molecular models for OMCs were constructed by "delete atom" method. • The impact of pore structure on the adsorption of naphthalene was revealed. • OMC with pore size of 4 nm has the highest adsorption capacity for naphthalene. • OMCs show excellent adsorption selectivity and good moisture resistance. [ABSTRACT FROM AUTHOR]

[Display omitted] • Adsorption of toluene and naphthalene by OMS were investigated by simulation. • The adsorption selectivity of toluene and naphthalene was predicted by IAST. • The mechanism of selective adsorption was elucidated at molecular level. • Adsorbents with the desired pore size were prepared by template synthesis method. • The experimental results are in good agreement with the simulation results. In order to ensure regeneration property of adsorption materials in the air pollution purification system of the airtight cabin, such as submarine and space station, it is necessary to selectively separate semi-volatile organic compounds whose desorption is difficult. For this reason, the effects of pore size on the adsorption capacity and adsorption selectivity of toluene and naphthalene were investigated by both molecular simulation and experimental investigation. The ordered porous silica-based adsorbents with pore sizes ranging from 1.0 nm to 2.8 nm were constructed by simulation and were prepared by template synthesis method in this study. Both simulation and experiment show that the adsorption capacity of toluene and naphthalene firstly increased and then decreased with the increase of the pore size of adsorbents from 1.0 nm to 2.8 nm, and the pore diameter (1.3 nm) corresponding to the maximum adsorption amount of toluene was smaller than that (2.3 nm) of naphthalene. Simulation results show that the adsorption energy and adsorption stability of naphthalene are higher than those of toluene, and binary-component co-adsorption experiments also testified that toluene molecules could be replaced by naphthalene molecules. The optimum pore size for selective adsorption of naphthalene is 2.3 nm. [ABSTRACT FROM AUTHOR]