Volatile Organic Compounds Molecules Research Articles

Theoretical insights into the adsorption and gas sensing performance of Fe/Cu-adsorbed graphene.

The binding mechanism of gas molecules on material surfaces is essential for understanding adsorption and sensing performance. In the present study, we examine the interaction of some volatile organic compounds (VOCs), including HCHO, C2H5OH, and CH3COCH3, on pristine graphene and its Fe/Cu-adsorbed surfaces using first-principles calculations. The results indicate that the adsorption of these molecules on graphene is regarded as physisorption, while chemisorption is observed for Fe/Cu attached surfaces. The binding of sites on molecules and surfaces primarily involves hydrogen bonds for the pure form of graphene. In contrast, stable interactions occur at functional groups such as >CO, -OH with Fe/Cu atoms, as well as CC bonds of π-rings on modified structures of graphene. It is noticeable that stronger adsorption is observed in the case of Fe addition (Gr-Fe) compared to Cu (Gr-Cu), enhancing the gas adsorption and sensing performance on graphene. Remarkably, the graphene surfaces supported by Fe and Cu improved selectivity in detecting VOC molecules, particularly C2H5OH and CH3COCH3 for Gr-Fe, and HCHO for Gr-Cu. Quantum chemical analyses reveal that the Fe/Cu⋯O/C contacts are covalent interactions, contributing significantly to the stability of configurations and sensing properties of Fe/Cu-adsorbed graphene. In summary, the observed improvements in selectivity, enhanced adsorption strength, and the identification of crucial interactions at the surface offer valuable insights into designing highly efficient gas sensors and developing advanced sensing materials.

Trenched microwave resonator integrated with porous PDMS for detection and classification of VOCs with enhanced performance

Microwave resonators combined with polymer absorption layers are widely used in volatile organic compound (VOC) detection based on their variable resonant frequencies. However, the response time is limited due to the polymer’s slow volumetric absorption of VOC molecules. By constructing a porous structure in Polydimethylsiloxane (PDMS), resulting in reduced the response time to as short as 71.1%. To mitigate the sensitivity decline caused by the porous PDMS, a trenched-substrate complementary split-ring resonator (CSRR) is proposed for enhancing the interaction between the electromagnetic fields (EMFs) and the porous PDMS with VOCs. The removal of the substrate beneath CSRR’s sensing region enhances the effective EMF, increasing frequency and amplitude sensitivities up to 175.5% and 137.8%, respectively. Responses to four common VOCs by the sensor show a maximum sensitivity of 217 Hz/ppm and a minimum limit of detection of 295 ppm. Additionally, resonant parameters and extracted lumped parameters are utilized to establish two decision-tree-based VOC classification models, achieving high accuracies of 98.71% and 99.59%, respectively. And the latter one fully utilizing responses throughout the swept band, proves superior in identifying similar substances. This sensor technology helps promote the sensitive detection and accurate classification of diverse VOCs.

Insights into the role of VOCs properties on thermal desorption behaviors of two porous polymeric resins

Desorption is a critical process in the recovery or post-treatment of adsorbents saturated with volatile organic compounds (VOCs). In this study, the thermal desorption behaviors for eight VOCs on hypercrosslinked polymeric resin (HPR) and macroporous polymeric resin (MPR) were investigated through isothermal desorption and temperature programmed desorption (TPD). Compared with MPR, HPR with more micropores exhibited a lower desorption rate constant, lower desorption efficiency and higher desorption activation energy due to the strong binding energy generated between VOCs molecules and narrow micropores. As the polarizability of VOCs increased, the desorption rate constants on two porous polymeric resins decreased, while the desorption activation energy showed an incremental trend. Excellent linear correlations were observed between VOC polarizability and desorption rate constants (R2 = 0.957 for HPR and R2 = 0.940 for MPR) as well as between VOC polarizability and desorption activation energy (R2 = 0.981 for HPR and R2 = 0.969 for MPR). Furthermore, a polyparameter linear free energy relationship (PP-LFER) was developed to explore the influences of intermolecular interactions on desorption behaviors of VOCs on porous polymeric resins. The results indicated that the dispersive interaction, which is directly related to polarizability of VOCs, was the primary factor influencing the desorption activation energy of VOCs on porous polymeric resins. The find from this study helps evaluate fleetly and availably the desorption properties of VOCs based on their polarizability.

Density functional theory study on the enhanced adsorption mechanism of VOCs by Cu4 cluster decorated UiO-66

Volatile organic compounds (VOCs) are a class of air pollutants that greatly harm human health and the ecological environment, convenient and effective treatment of VOCs has become a challenge. This work proposed a transition metal cluster decorated UiO-66 (a typical type of metal-organic framework) as the effective adsorbent for the purification of VOCs with typical functional groups based on density functional theory (DFT) calculations. The results show that the VOCs adsorption energy on the modified UiO-66 increased significantly, especially for Cu4 cluster-modified UiO-66, and the adsorption energy of trichloroethene is greater than that of the other considered VOCs, which may be induced by halogens or carbon-carbon double bond in trichloroethene. We compared chloromethane, chloroethylene, and ethylene and found that VOCs with carbon-carbon double bond have stronger adsorption energy, increasing with the number of chlorine atoms. The density of states (DOS), Hirshfeld charge analysis, and orbital distribution further confirm the charge distribution in UiO-66 after the decoration of the Cu4 cluster. Cu4 cluster can act as a bridge to promote the formation of chemical bonds between UiO-66 and VOCs molecules. Therefore, Cu4 cluster-modified UiO-66 can be a promising VOCs adsorption material, especially for vinyl chloride molecules.

Simulation of the VOC Adsorption Mechanism on Activated Carbon Surface by Nitrogen-Containing Functional Groups

In this paper, the physical adsorption of volatile organic compounds (VOCs) such as methyl chloride (CH3Cl), carbon disulfide (CS2), dimethyl sulfide (C2H6S), and benzene (C6H6) by three models of activated carbon (without a functional group, with a pyridine-containing functional group, and with a pyrrole-containing functional group) was simulated. The surface electrostatic potential (ESP), physical adsorption energy, and non-covalent interaction between activated carbon and VOC molecules were analyzed based on the density functional theory (DFT). The effect mechanism of nitrogen-containing functional groups on VOC adsorption by activated carbon was determined. Our simulations showed that nitrogen-containing functional groups can change the surface ESP and polarity of activated carbon. The pyrrole functional group is conducive to CH3Cl and CS2 adsorption on the activated carbon plane, while the pyridine functional group is relatively small or even unfavorable for CH3Cl and CS2 adsorption on the activated carbon plane. The promotional effect of the pyrrole functional group on the adsorption of C2H6S is more significant than that of the pyridine functional group. The adsorption of C6H6 on activated carbon occurs through parallel-displaced π–π stacking interactions, in which functional groups have little influence on it. The adsorption energy of VOCs on the activated carbon plane is higher than that at the edge, so VOCs are more likely to be adsorbed on the activated carbon plane.

Preparation of CPVC-based activated carbon spheres and insight into the adsorption-desorption performance for typical volatile organic compounds

Chlorinated polyvinyl chloride (CPVC)-based activated carbon spheres with smooth surfaces, good sphericity, interconnected hierarchical porous structure and high porosity have been synthesized by non-solvent induced phase separation method, followed by successive treatments of stabilization, carbonization at 450 °C in N2 atmosphere, and activation with CO2 as an agent at 900–1000 °C. The effect of activation temperatures on the textural properties of activated carbon spheres and their adsorption potential for volatile organic compounds (VOCs) under dynamic conditions is investigated. CO2 activation improves the hierarchy in the microporous range by stimulating the formation of supermicropores and significantly expands the specific surface area and pore volume of activated carbon spheres. The textural properties of adsorbents play a vital role in the adsorption performance of different VOCs. The adsorption capacity of VOC molecules can be greatly promoted by elevating specific surface area and pore volume. Due to the compatibility difference between the VOC molecules and the pore structure of adsorbents, the adsorption capacity follows the order of toluene > m-xylene > n-hexane. The adsorption isotherm of toluene on CPVC-AC1000 can be generally expressed by the Langmuir model. The adsorbents with larger average pore diameters possess a lower activation energy of desorption, which is beneficial for desorption. The carbon sphere activated at 1000 °C is a high-performance adsorbent with good reusability. Thus, the present study provides a synthesis process to produce the activated carbon spheres with high porosity from low-cost CPVC for its application in VOC adsorption.

Effect of d-block metals (M = Ti, Zr, Hf) decorated fullerenes M@C60 as sensor nanostructured materials for volatile organic compounds (VOCs): Approach from computational study

Volatile organic compounds (VOCs) are organic substances that readily evaporate into the atmosphere at room temperature, posing a regular exposure risk to humans. These compounds are associated with various environmental issues, including stratospheric ozone layer depletion, ground-level smog formation, climate change, sick building syndrome, plant decay, atmospheric toxicity, and potential carcinogenic effects on human health. In this study, we utilized ab-initio calculations based on density functional theory (DFT) at the B3LYP-GD3(BJ)/Def2-SVP method to examine how the functionalization of C60 fullerene with Ti, Hf, and Zr transition metals affects its sensing capabilities for volatile organic compounds, specifically methylcyclopentane (MCP), propanone (PPN), and benzene (BZN). The maximum adsorption energy of the transition metal decorated nanocages was recorded at 73.689 kcal/mol corresponding to PPN_Zr@C60 in tandem with the least energy gaps indicating higher conductivity of the PPN_Zr@C60 nanocage with the short bond distance of 1.929 Å for (Zr – O) interaction. The adsorption energy value proposes the adsorption of the volatile organic compound on the Ti, Hf, and Zr transition metal decorated C60 fullerene following the order BZN_Hf@C60 < BZN_Ti@C60 < PPN_Zr@C60. The studied systems possess a relatively high desorption time and they follow the increasing trend – BZN_Hf@C60 < MCP_Hf@C60 < MCP_Zr@C60 < MCP_Ti@C60 < PPN_Hf@C60 < BZN_Zr@C60 < BZN_Ti@C60 < PPN_Ti@C60 < PPN_Zr@C60. The results account that Zr@C60 possesses the highest desorption time and adsorption energy, hence more apposite for detecting the studied VOCs. It also divulges in Hf@C60 contains the least desorption time and least adsorption energy, therefore is not suitable for the detection as it basically portrays the least affinity for the adsorbed VOCs molecule. These results indicate that the VOC transition metal functionalized Ti@C60 and the Zr@C60 are excellent sensors for the effective detection and adsorption of volatile organic compounds which may be useful for environmental protection and the safeguard of human health.

Superior pore size for enhancing the competitive adsorption of VOCs under high humid conditions: An experiment and molecular simulation study

Water vapor greatly decreases the adsorption capacity of activated carbons (AC) for low-concentration volatile organic compounds (VOCs) under high humid conditions. However, the design and synthesis of AC with high adsorption selectivity for VOCs/water vapor still remains a challenge. In this paper, a hydrophobic hierarchical porous AC was synthesized by using g-C3N4 as the pore-forming agent and the roles of pore sizes on the competitive adsorption were studied by experiments and simulation calculations. The results showed that pore size of 0.59–1.50 nm had a stronger correlation with toluene dynamic adsorption capacity. The largest adsorption capacity of single toluene and water vapor occurred in the 1.0 nm and 0.7 nm slit pore, respectively. During the toluene adsorption at 70 RH%, the superior pore size was 0.7–1.30 nm, and the maximum value appeared in the 1.0 nm pore without pore condensation of water clusters. Furthermore, a quantitative relationship that the superior pore size of VOCs at 70 RH% was 0.86–1.52 S (S is the longest distance of VOCs molecule) was summarized. In addition, a lower surface oxidation degree would broaden superior pore size range. This study provides a theoretical preference for designing AC for target VOCs removal from high humid conditions.

Application of a manganese dioxide/amine-functionalized metal-organic framework nanocomposite as a bifunctional adsorbent-catalyst for the room-temperature removal of gaseous aromatic hydrocarbons

A high surface area (883 m2·g−1) nanocomposite composed of an amine-functionalized metal–organic framework (NH2-UiO-66 (U6N)) and manganese dioxide (MnO2@U6N) was prepared as bifunctional adsorbent-catalyst for the purification of multiple aromatic volatile organic compounds (VOCs) such as benzene (B), toluene (T), m-xylene (X), and styrene (S), i.e., BTXS. The performance of MnO2@U6N was assessed for BTXS removal both as single- and multi-component systems at room temperature (RT (20 °C)) under dark conditions. MnO2@U6N exhibited superior catalytic-adsorption activity for the RT removal of BTXS. The removal performance of MnO2@U6N against BTXS was then assessed across varying levels of flow rate, VOC concentration, adsorbent/catalyst mass, and relative humidity. To better understand the catalytic-adsorption activity, two types of non-linear kinetic models (pseudo-first-order and pseudo-second-order) were utilized to simulate the experimentally obtained data. In-situ diffuse reflectance infrared Fourier-transform spectroscopy (DRIFTS) analysis was also conducted to interpret the removal mechanism of BTXS. Their adsorption capacity (mg·g−1) values are estimated to increase in the order of B (21.1) < T (66.0) < X (79.1) < S (129.7). It is suggested that the adsorbed aromatic VOC molecules on the surface of MnO2@U6N should react with active oxygen species (lattice and adsorbed oxygen) to yield the environmentally benigh end products (i.e., carbon dioxide and water) along with various intermediates (e.g., alkoxides, aldehydes, phenolates, carboxylates, and anhydrides). Accordingly, the VOC removal potential of MnO2@U6N has been validated through the synergistic combination between adsorption (primary process) and catalysis (subordinate process) at RT.

A DFT Study of Volatile Organic Compounds Detection on Pristine and Pt-Decorated SnS Monolayers.

Real-time monitoring of volatile organic compounds (VOCs) is crucial for both industrial production and daily life. However, the non-reactive nature of VOCs and their low concentrations pose a significant challenge for developing sensors. In this study, we investigated the adsorption behaviors of typical VOCs (C2H4, C2H6, and C6H6), on pristine and Pt-decorated SnS monolayers using density functional theory (DFT) calculations. Pristine SnS monolayers have limited charge transfer and long adsorption distances to VOC molecules, resulting in VOC insensitivity. The introduction of Pt atoms promotes charge transfer, creates new energy levels, and increases the overlap of the density of states, thereby enhancing electron excitation and improving gas sensitivity. Pt-decorated SnS monolayers exhibited high sensitivities of 241,921.7%, 35.7%, and 74.3% towards C2H4, C2H6, and C6H6, respectively. These values are 142,306.9, 23.8, and 82.6 times higher than those of pristine SnS monolayers, respectively. Moreover, the moderate adsorption energies of adsorbing C2H6 and C6H6 molecules ensure that Pt-decorated SnS monolayers possess good reversibility with a short recovery time at 298 K. When heated to 498 K, C2H4 molecules desorbs from the surface of Pt-decorated SnS monolayer in 162.33 s. Our results indicate that Pt-decorated SnS monolayers could be superior candidates for sensing VOCs with high selectivity, sensitivity, and reversibility.

Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations

The adsorbing and sensing behavior of the volatile organic compounds (VOCs), e.g., formaldehyde, acetaldehyde, acetone, methanol, ethanol, ethylene oxide, and propylene oxide by pentagonal B2C nanosheet (penta-B2C), have been investigated with the periodic density functional theory approach. The results reveal that adsorbed VOCs on a penta-B2C nanosheet have reduced the band gap ranges from 6 to 60 %. So, the penta-B2C nanosheet can sense these VOC molecules well. Adsorption energy values for the formaldehyde, acetaldehyde, acetone, methanol, ethanol, ethylene oxide, and propylene oxide complexes with desired penta-B2C nanosheet are −1.07, −1.06, −1.17, −1.00, −1.04, −0.88, and −1.04 eV, respectively. The calculated recovery time at 400 K for the considered complexes without radiation is 35, 24, 685, 4, 13, 0.13, and 13 s, respectively. Computed sensitivity values for the studied VOCs/penta-B2C complexes range from 5 to 36034955. So the penta-B2C nanosheet could be a noteworthy substrate for detecting the presented VOCs.

Strong ectopic adsorption on single cobalt site accelerates the direct catalytic oxidation of low concentration acetonitrile on CuO nanoparticles embedded in SAPO-34

It is usually inevitable for the usage of zeolite rotor concentrator to increase the level of volatile organic compounds (VOCs) concentration, which in turn enables the regenerative catalytic oxidation of VOCs with large gas flow rate to achieve autothermal operation. Herein, we present a new strategy for the preparation of autothermal oxidation catalyst (AOC) with strong ectopic adsorption ability for VOCs molecules by the on-site doping of single cobalt sites on CuO nanoclusters confined in zeolitic materials SAPO-34, which exhibits a strong enrichment ability for low concentration acetonitrile even at 300 °C. Meanwhile, a distinguished enhancement on the catalytic oxidation activities has also been achieved according to the formation of CoⅡ-oxo and/or Co-Ovac sites on CuO nanoparticles.

Pristine and modified silicene based volatile organic compound toxic gas sensor: a first principles study

In this work, we have investigated the sensitivity of two Volatile Organic Compounds (VOCs), formaldehyde (FD) and acetaldehyde (AD) on the surface of two-dimensional (2D) Armchair Silicene Nanoribbon (ASiNR) by analysing the structural, electronic and transport properties using density functional theory (DFT) and non-equilibrium Green's function (NEGF) formalism. Different models of ASiNR have been considered viz; pristine, Al-doped, P-doped, Al/P co-doped and vacancy-defected ASiNR. The findings revealed that the vacancy-defected models shows a significant increase in the adsorption energies for both VOCs compared to other models. Apart from that, in all the models, the current increases with the applied voltage and the maximum value of current was found in Al/P co-doped model at a higher bias voltage of 2 V. The variation of the computed transmission spectrum peaks from −2 to 2 eV of energy values also confirms the sensitivity of the proposed models towards the VOC molecules. Moreover, the projected device density of states (PDDOS) revealed that all the models remain semiconducting before and after adsorption, which completely agrees with the transmission spectrum. Furthermore, Al/P co-doped model shows high sensitivity of 68% and77% towards FD and AD molecules respectively. Thus, it is concluded that the modeled ASiNR VOC gas sensors will aid in sensing cancer.

Demonstration of cross reaction in hybrid graphene oxide/tantalum dioxide guided mode resonance sensor for selective volatile organic compound

This paper experimentally demonstrates a crossed reaction of pure and hybrid graphene oxide (GO)/tantalum dioxide (TaO2) as a volatile organic compound (VOC) absorber in a guided mode resonance (GMR) sensing platform. The proposed GMR platform has a porous TaO2 film as the main guiding layer, allowing for more molecular adsorption and enhanced sensitivity. GO is applied on top as an additional VOC absorber to increase the selectivity. The hybrid sensing mechanism is introduced by varying the concentration of the GO aqueous solution. The experimental results show that the pure TaO2-GMR has a high tendency to adsorb most of the tested VOC molecules, with the resonance wavelength shifting accordingly to the physical properties of the VOCs (molecular weight, vapor pressure, etc). The largest signal appears in the large molecule such as toluene, and its sensitivity is gradually reduced in the hybrid sensors. At the optimum GO concentration of 3 mg/mL, the hybrid GO/TaO2 -GMR is more sensitive to methanol, while the pure GO sensor coated with GO at 5 mg/mL is highly selective to ammonia. The sensing mechanisms are verified using the Density Functional Theory (DFT) to simulate the molecular absorption, along with the measured functional groups measured on the sensor surface by the Fourier transform infrared spectroscopy (FTIR). The crossed reaction of these sensors is further analyzed by means of machine learning, specifically the principal component analysis (PCA) method and decision tree algorithm. The results show that this sensor is a promising candidate for quantitative and qualitative VOCs detection in sensor array platform.

Hierarchical porous carbon with tunable apertures and nitrogen/oxygen heteroatoms for efficient adsorption and separation of VOCs

Porous carbon materials are good adsorbent candidates for removing volatile organic compounds (VOCs) due to their reliability and cost-effectiveness. Especially, the pore size distribution (PSD) of porous carbon materials plays a critical role in VOCs adsorption and separation. In this study, we present benzimidazole-derived porous carbons (BICs) with controllable pore size and oxygen/nitrogen heteroatoms. The pore size is controlled by adjusting the reaction degree of inorganic salt (K2CO3) and nitrogen-containing groups in the system. The tunable pore size distribution makes BICs highly efficient for the adsorption and separation of VOCs. BIC-3-900 exhibits a dominant pore size distribution of 3.0–4.0 nm and an exceptionally high total pore volume of 2.42 cm3/g, leading to ultra-high adsorption capacities for benzene and methanol (22.19 and 52.65 mmol/g, respectively) at 293 K. In addition, BIC-1-700 dominated by the micropore size is more favorable for adsorbing low-concentration small molecule VOCs (with a dynamic adsorption capacity of 4.21 mmol/g for methanol at 3800 ppm). In terms of the adsorptive separation performance, BIC-1-900 has an efficient benzene/methanol selectivity (∼30.13) due to its PSD (1.2–2.0 nm) which was more favorable for capturing low-concentration benzene. Moreover, both experimental and simulation (GCMC and DFT) results demonstrate that the abundant N/O heteroatoms doping in BIC-1-700 results in charge heterogeneity and stronger electrostatic affinity for polar VOCs molecules. Herein, our findings suggest that BICs with controllable pore size and oxygen/nitrogen heteroatoms have significant potential in practical VOCs capture and separation.

Janus PdSTe nanosheet as promising contender for detection of volatile organic compounds (VOCs) in human breath: A first principles investigation

Using the density functional theory and nonequilibrium Green’s function formalism, recent work report brings the interaction between the two-dimensional (2D) Janus PdSTe nanosheet and volatile organic compounds (VOCs) (i.e., acetone, ethanol, methanol, and propanol) to investigate the latent application of Janus PdSTe for excellent performance of VOCs sensors used for human breath analysis. The pristine Janus PdSTe monolayer is semiconducting with band gap of 0.32 eV, having the valence band maxima (VBM) at the Γ-point while, conduction band minima (CBM) at k-point in the Brillouin zone. The adsorption energies are revealed that all the targeted VOCs molecule are physiosorbed on the Janus PdSTe monolayer. We found that the acetone has greater sensitivity compare to other considered VOCs. To check the sensing mechanism of VOCs, the Mulliken charge transfer (CT), interaction distance and type of adsorption were analyzed. The calculated Mulliken charge is also reveals that the stronger electron exchange interation between ethanol and Janus PdSTe monolayer. Simultaneously, the I-V relation for before and after adsorption of VOCs molecules were also obtained using the Green’s function (NEGF) for experimental set up. Finally, our outcome indicates that Janus PdSTe monolayer is a potential and feasible candidate for aformentioned VOCs sensors for applications in room temperature breath analysis of VOCs.

High-silica FAU zeolite through controllable framework modulation for VOCs adsorption under high humidity

Although FAU zeolites have been widely used as absorbents for volatile organic compounds (VOCs) removal, preparation of high-silica FAU zeolite to expand its application under high humidity is still a big challenge. Here, two high-silica FAU zeolites were successfully prepared through the controllable framework modulation strategy. By carefully matching the degrees of dealumination and Si-insertion, the zeolite (FAU-H) with an ultra-high SiO2/Al2O3 ratio of 957 was obtained. FAU-H exhibited similar high adsorption capacities of VOCs (e.g. m-xylene and toluene) under dry and humid conditions, more importantly, its adsorption capacity of m-xylene was 25% higher than the industrial high-silica FAU zeolite (HSZ-390HUA) from Tosoh Corporation. When the dealumination degree was mismatched with that of Si-insertion, imperfect FAU-M (SiO2/Al2O3 = 108) with the existence of some defect sites was obtained that becomes a good candidate for the adsorption removal of small VOCs molecules (e.g. isopropanol). The moderate interaction between VOCs and zeolite framework is proved a key factor for small molecules adsorption on basis of the DFT calculations. Moreover, the fitted kinetic models, desorption tests, and adsorption−desorption cycling tests proved the good regenerability of FAU-H and FAU-M. Therefore, the proposed high-silica FAU zeolites are promising adsorbents for VOCs removal.

Experimental and Numerical Investigations on the Adsorption/Desorption Performance of Low-Concentration VOCs over H-ZSM-5 with Different SiO2/Al2O3 Ratios

A mechanistic study was presented on the effect of the SiO2/Al2O3 ratio (SAR) on the adsorption/desorption behaviors of low-concentration volatile organic compounds (VOCs) over H-ZSM-5. In this study, n-hexane, toluene, and ethyl acetate were used as the probe VOC molecules. And their adsorption isotherms on different H-ZSM-5 (SARs = 25, 130, 300, and 470) were collected at various temperatures (30, 40, and 50 °C). Results showed that high SARs were conducive to adsorption, but the desorption efficiency was imperfect. The dependence between an absorbent and VOCs was divergent. Higher adsorption capacity for toluene (87.54 mg·g–1) and ethyl acetate (150.74 mg·g–1) was achieved on H-ZSM-5(470), while H-ZSM-5(300) owned higher adsorption capacity for n-hexane (107.24 mg·g–1). Based on the adsorption isotherms and breakthrough curves, the equilibrium and kinetic parameters were obtained based on the Langmuir model. Then, a rigorous temperature swing desorption (TSA) model was established to predict the evolution of temperature and VOC concentration along the axial adsorption bed. And the simulation results of the TSA process agreed well with the experimental data.

Capacitive response of nanoporous HMDSO film coated interdigited electrodes towards VOCs molecules

In this paper, nano-porous thin films capacitive-type sensors have been fabricated for the detection of volatile organic compounds (VOCs) using the micro sized interdigitated electrodes (IDEs). The sensitive layers were elaborated from hexamethyldisiloxane (HMDSO) using plasma enhanced chemical vapor deposition (PECVD) technique. The choice of HMDSO polymer as sensitive layer is based on its low dielectric constant compared to analytes ones. The sensing performances of plasma polymers were strongly correlated to their chemical and physical properties, which depend directly on the plasma polymerization conditions including monomer pressure. The sensor sensitivity was at its highest value of 0.32, 0.24 and 0.20 pF/ppm towards methanol, ethanol and acetone, respectively, for the device fabricated with the smallest gap (36 µm) and higher monomer pressure (50 Pa). Chemical and morphological structures of the elaborated thin sensitive layers have been investigated by Fourier transform infrared spectroscopy (FTIR) and atomic force microscopy (AFM) and scanning electron microscope (SEM), respectively.

Diffusion Behavior of VOC Molecules in Polyvinyl Chloride Investigated by Molecular Dynamics Simulation

Due to the threats posed by many volatile organic compounds (VOCs) to human health in indoor spaces via air, the mass transfer characteristics of VOCs are of critical importance to the study of their mechanism and control. As a significant part of the mass transfer process, diffusion widely exists in emissions from floors (e.g., PVC floors) and in sorption in porous materials. Molecular simulation studies by can provide unparalleled insights into the molecular mechanisms of VOCs. We construct the detailed atomistic structures of PVC blend membranes to investigate the diffusion behavior of VOC molecules (n-hexane) in PVC by molecular dynamics (MD). The variation in the diffusion coefficient of n-hexane in PVC with respect to temperature is in line with Arrhenius' law. The effect of temperature on the diffusion mechanism was investigated from the perspectives of free volume, cavity distribution and polymer chain mobility. It was found that the relationships between the diffusion coefficients of n-hexane in the polymer and the inverse fractional free volume are exponential and agree well with the free volume theory. Hopefully, this study will offer quantitative insights into the mass transport phenomena of VOCs within polymeric materials.