Gas Phase Research Articles

SnIn4S8/FeNi2P Z-scheme heterojunction hollow nanorods for photocatalytic hydrogen production

Climate change and natural disasters have stimulated the exploration of renewable energy, photocatalytic hydrogen production utilizing solar energy is considered an effective way. In this study, hollow FeNi2-MIL-88 nanorods were synthesized by the hydrothermal method, and then FeNi2P was obtained by gas phase phosphorization. Finally, SnIn4S8 was utilized to coat the surface of FeNi2P through an in-situ growth method to obtain rod-like SnIn4S8/FeNi2P. The results showed that the hydrogen production of SnIn4S8/FeNi2P reached 18083.93 μmol/g within 3 h. And SnIn4S8/FeNi2P showed good stability. The photocurrent response spectra and electrochemical impedance spectra confirmed that SnIn4S8/FeNi2P had good carrier conductivity and effectively inhibited the reorganization of photogenerated carriers. The modification of SnIn4S8 enabled the construction of a Z-scheme heterojunction between SnIn4S8 and FeNi2P. It provided more active sites and promoted the separation of photogenerated carriers, ultimately improving the hydrogen production performance of the SnIn4S8/FeNi2P photocatalyst. It would offer essential insights into the design and development of efficient MOFs-derived photocatalysts.

Hydrogen activation and surface exchange over La0.8Sr0.2Ga0.8Mg0.2O3-z

Hydrogen mass-transfer between molecular hydrogen and La0.8Sr0.2Ga0.8Mg0.2O3-z (LSGM) has been studied by means of hydrogen isotope exchange with gas phase equilibration. The measurements were carried out within a temperature range of 300–700 °C, with molecular hydrogen pressures of 100, 150 and 200 Pa. It was found that LSGM is capable of consuming hydrogen from the gas phase. The relative number of hydrogen atoms in the LSGM structure varied between 1 and 4 mol.%. The kinetics of hydrogen isotope redistribution revealed that the mass-transfer mechanism between molecular hydrogen in the gas phase and LSGM includes at least three steps. The first two relate to dissociative and associative/molecular adsorption of molecular hydrogen, while the third, identified as the rate-determining step in the exchange process, relates to hydrogen incorporation into LSGM structure. The kinetic and thermodynamic isotope effects of the exchange were estimated.

Upgrading of kraft lignin pyrolysis products: Managing sulfur impurities

Pyrolysis stands as a powerful method for the valorization of biomass like kraft lignin, an aromatic-rich and sulfur-containing polymeric by-product from the pulping industry. Sulfur in the raw matrix is released during thermal processes and is redistributed in pyrolysis products. However, the presence of sulfur lowers the quality of products due to its corrosive and toxic character. In this work, commercial activated carbons have been used as adsorbents to remove the main sulfur compounds from the gas phase (i.e., CH3SH, COS, H2S). The analysis of sulfur content in biochar has been performed through SEM-EDXS, while the sulfur content in oils has been obtained by GC–MS analysis. The adsorption of sulfur on the activated carbon bed results in an enhancement of the release of sulfur in the gas phase from 34 % without activated carbon to 44 %. Up to 88 % of H2S removal is achieved after the adsorption step, together with a reduction of the overall sulfur content in the bio-oil rich in intermediates such as guaiacols and alkylated phenols. The residual sulfur contained in the liquid product is lowered to 3 % of the total sulfur in the system, thus improving the quality of the liquid pyrolysis product. This process limits the amount of sulfur in the gas and improves its quality and market value. At the same time, this results in a redistribution of sulfur in pyrolysis products such as bio-oil, improving its range of application as a source of chemical intermediates from kraft lignin.

Quercetin analogues of kojic acid as strong antioxidant derivatives: Theoretical insights

Kojic acid is a natural product produced by many fungal species and has a wide range of applications. The chelating and antioxidant capacity are associated with their chemical and biological properties. In this study, some molecular modifications were proposed and substituted and hydroxylated phenyl moieties were introduced in the basic structure of kojic acid. The antioxidant capacities were calculated by DFT/B3LYP/6-311++G(2d,2p). Different antioxidant mechanisms were considered such as frontier molecular orbitals (HOMO, LUMO, and GAP), electron (IP, SET, and SPLET), or hydrogen transfers (BDEOH and HAT) on gas phase and PCM methods. The phenyl increases the antioxidant capacity, especially when an electron donating group (EDG) is found at the para position of the phenyl ring when compared to electron withdrawing groups (EWGs), for all studied mechanisms. The chemical stability agrees with spin density contributions for their cationic free radicals and semiquinones. A structural similarity between hydroxylated derivatives of kojic acid and quercetin was observed on gas phase and water. The lower BDEOH values ​​at the phenol positions are more important for the antioxidant capacity than at the enol position. Phenolic semiquinones are more stables than enolic ones. The chemical stability depends on the number of resonance structures and the positions where the unpaired electron can be found with the highest contributions. In conclusion, phenyl substitution is a valuable molecular modification for the increase on antioxidant capacity of kojic acid. Quercetin analogues of kojic acid were proposed as strong antioxidant derivatives.

Luminescent Dansyl-Calix[5]arene for the Recognition of Biogenic Amines

: A luminescent calix[5]arene with a covalently linked dansyl chromophore substituent has been successfully used, both in solution and in the gas phase (ESI-MS), for the recognition of biogenic amines that contain linear alkylammonium structural unit. Binding constant values, determined by fluorescence spectroscopy, revealed a greater affinity for cadaverine, spermidine, and L-lysine, in which the terminal ammonium group allows for additional stabilizing interactions with the dansyl moiety.

In silico studies of thiazole derivative towards its potential use against SARS-CoV-2: An intuition from an experimental and computational approach

The N-(4-methoxyphenyl)-4-phenylthiazole-2-carboxamide (TT7) obtained via cyclization of methyl 2-((4-methoxyphenyl)amino)-2-oxoethanedithioate with ɑ-haloketone and then characterized by 1H-NMR and 13C-NMR spectroscopy, and single crystal X-ray diffraction method. Weak intermolecular interactions like C-H...O, C-H...π, C-O...π, and π...π interactions help to stabilize the compound TT7. The weak interactions formed in the solid structure of the compound TT7 were meticulously investigated using theoretical approach like Hirshfeld surface analysis using crystallographic information file (.cif). Further, the density functional theory calculations have been performed to obtain the optimized geometry of the structure, and to explore the electronic properties of the molecule. The charge distribution on the molecular surface is analyzed by the molecular electrostatic potential (MEP) map. QTAIM and RDG analyses were done to explore the weak interactions (intramolecular) in the compound TT7 in the gaseous phase. The compound TT7 displayed good in silico results against SARS-CoV-2 main protease. Molecular docking study on SARS-CoV-2 virus major protease (PDB IDs: 6LZE and 6LU7) shows higher docking scores. Molecular dynamics simulations confirmed the inhibitory action of the newly synthesized compound (TT7). The binding free energy and contributed energies were determined using the MM-GBSA technique. The 6LU7-ligand complex has the highest binding free energy, with considerable contributions from covalent and van der Waals interactions.

Non-extractable residues of perfluorooctanoic acid (PFOA) in soil

Perand polyfluoroalkyl substances have gained increased attention due to their persistence, ubiquitous presence in the environment, and toxicity. We hypothesised that the formation of non-extractable residues [NER] occurs in soils and contributes to the overall persistence of these priority pollutants, and that NER formation is controlled by temperature. To test these hypotheses, we used 14C-labelled perfluorooctanoic acid [PFOA] as target compound, added it to two arable soils (Cambisol, Luvisol), and incubated them at 10°C and 20°C in the dark. To support potential co-metabolic decomposition, some samples were additionally fed with glucose to enhance microbial activity. The PFOA residues were then sequentially extracted using 0.01 M CaCl2, followed by accelerated solvent extraction (ASE) with methanol or methanol/acetic acid after 0, 1, 3, 9, 30, 62, and 90 days of incubation. In addition, we monitored the release of 14C into the gas phase as well as [14C]-PFOA-NER after dry combustion and liquid scintillation counting. After 90 days, we found that the [14C]-PFOA content declined in the extraction order of CaCl2 ((bio)available fraction) > ASE (residual fraction) > NER > gas fraction), with most rapid changes occurring in the first 9 days of incubation. NER formation was different in the two soils and reached 5-9% of the applied amount in the Cambisol and Luvisol, respectively. Noteworthy the proportion of 14C-PFOA in the (bio)available fraction remained relatively stable over time at 56-62% of the applied amount, indicating the reversible transfer into this fraction from a bi-exponentially declining residual (ASE) pool. These dissipation patterns were neither influenced by temperature nor by the addition of glucose. We conclude that NER exist for PFOA, but that the majority of PFOA remains in (bio)available form, thus maintaining toxicity and mobility in soil for prolonged periods of time.

Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone

The molecular framework and vibrational spectra of 2′-Fluoro-6′-Trifluoromethyl Acetophenone (MA3) in diverse solvent environments are being studied using quantum chemistry methods like DFT. The structure was successfully optimized using gas phase and solvent phases such as ethanol, diethyl sulfoxide, chloroform, and diethyl ether. Using FT-Raman and FT-IR techniques, both theoretical and experimental scenarios were examined. The IEFPCM model was used to explore the electronic properties, including HOMO-LUMO gaps, UV–Vis spectra, NBO, Mulliken analysis, and MEP, in various solvents. The TD-DFT approach and IEFPCM model were utilized to replicate the UV spectra. The Fukui function helped locate reactive sites and understand chemical interactions. Comprehensive topological analysis using Multiwfn – 3.8 suite integrated RDG, ALIE, ELF, and LOL to identify key binding sites and weak interactions. The molecular docking studies highlighted the compound’s binding affinities with target proteins, showcasing its potential pharmacological applications. This research underscores the critical role of solvation in determining the electronic and structural properties of MA3, paving the way for its application in drug development and other fields.

Molecular dynamics simulations of hydrogen-bonded network structures of polybenzoxazines in the gas phase and aqueous solution

The crucial role of the amine functional group at the Mannich bridge of polybenzoxazines (PBZs) has been reported to be responsible for their hydrogen-bonded network structures. However, they have not been thoroughly studied in an aqueous solution and at the atomistic level. In this study, molecular dynamics simulations were applied to investigate the formation of hydrogen bond interactions of PBZs prepared from bisphenol A/methylamine (m-PBZ), bisphenol A/aniline-based (a-PBZ), and bisphenol A/2-(methylamino)ethylamine (e-PBZ). Based on the simulation results, the hydrogen-bonded network structures of the PBZs interfered with water molecules, leading to less compaction of the PBZ structure in the aqueous solution. The hydrogen bonding species of the m-PBZ and a-PBZ structures consisted of the –OH...N(Mannich) and –OH...O intramolecular interactions. However, for e-PBZ, the –OH...O species was not present, but the 2-(ethylamino)ethylamine substituent formed more hydrogen bonding species than those of m-PBZ and a-PBZ. Additionally, the intermolecular hydrogen bond interactions of the PBZs and water molecules were not detected in any of the aqueous solution simulations.

Estimation of gas diffusion coefficient for gas/oil-saturated porous media systems by use of early-time pressure-decay data: An experimental/numerical approach

This paper presented a novel numerical method for estimating the gas diffusion coefficient based on the early-time pressure-decay data. Experimentally, “flooding–soaking” procedures were developed to perform the gas diffusion in an oil-saturated tight core under different gas phase volume conditions. After flooding, the capillary bundle model was used to calculate the oil–gas contact area. The early-time pressure-decay data of the gas phase were monitored and recorded during the soaking process. Theoretically, a non-equilibrium inner boundary condition coupled with the characteristics of experimental early-time pressure had been incorporated to develop a diffusion model for a gas/oil-saturated tight core system. Based on gas-phase mass balance equations and gas equation of state, the diffusion coefficients were optimized once the discrepancy between experimental data and numerical solutions was minimized. According to the estimated results in this study, the CH4 diffusion coefficients were 3.74 × 10−11 and 3.86 × 10−11 m2/s in tight core saturated with crude oil, respectively. Moreover, the oil–gas contact area significantly impacts the diffusion flux in oil-saturated porous media. Specifically, an additional 10% contact area results in a 75% increase in CH4 diffusion mass. In addition, with the application of our proposed model to CH4/bitumen and CO2/bitumen systems, the diffusion coefficients were in close agreement with the results reported in previous literature, indicating that the proposed model was applicable to both gas/liquid and gas/liquid-saturated porous media systems.

16O2 – 18O2 interface exchange study between gas phase and the BaFeO3–δ oxide

Studies of oxygen surface exchange kinetics for BaFeO3–δ oxide were performed using the oxygen isotope exchange method with pulsed supply of an isotopically enriched mixture (PIE) at the partial oxygen pressure 21.3 kPa in the temperature range of 350–600 °С. Oxygen surface exchange kinetics was considered in the framework of two-step model including two consecutive steps: dissociative adsorption of oxygen and incorporation of oxygen adatoms into the crystal lattice of the oxide. The rates of oxygen heterogeneous exchange (rH), as well as the rates of dissociative adsorption (ra) and oxygen incorporation (ri), have been calculated. The process of oxygen dissociative adsorption at the surface of BaFeO3–δ oxide was found to be the rate-determining step of the surface exchange. The appropriate models describing the oxygen exchange kinetics and possible mechanisms occurring in the system “gaseous oxygen – BaFeO3–δ oxide” were discussed.

Cryochemical Synthesis of Hybrid Nanoforms Based on Silver and Antibacterial Drug Dioxidine by the Low-Temperature Condensation of Vapor from the Gas Phase

Cryochemical Synthesis of Hybrid Nanoforms Based on Silver and Antibacterial Drug Dioxidine by the Low-Temperature Condensation of Vapor from the Gas Phase

Investigation on growth rate and quality of diamond materials in MPCVD system

Abstract In the paper, experiments of diamond growth with varied parameters are conducted in the microwave plasma chemical vapor deposition system. The growth mechanism of the diamond is analysed based on the phase diagram. The results show that the growth rate and the crystalline quality of the diamond are influenced by the gas phase and chamber pressure. The oxygen can help to improve the crystalline quality of the diamond, while to decrease the growth rate. The methane concentration and the chamber pressure are also key parameters to influence the quality and the growth rate of the diamond. The nitrogen concentration can contribute to the growth of the diamond, and the thermal conductivity is influenced at the same time. The grown diamond substrate can be used as thermal conductor in power devices with promising thermal conductivity.

X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase.

We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin-orbit splitting of 1.2eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin-orbit splitting of 1.2eV.

Dynamic simulation of differential accumulation history of deep marine oil and gas in superimposed basin: A case study of Lower Paleozoic petroleum system of Tahe Oilfield, Tarim Basin, NW China

According to the complex differential accumulation history of deep marine oil and gas in superposition basins, the Lower Paleozoic petroleum system in Tahe Oilfield of Tarim Basin is selected as a typical case, and the process of hydrocarbon generation and expulsion, migration and accumulation, adjustment and transformation of deep oil and gas is restored by means of reservoine-forming dynamics simulation. The thermal evolution history of the Lower Cambrian source rocks in Tahe Oilfield reflects the obvious differences in hydrocarbon generation and expulsion process and intensity in different tectonic zones, which is the main reason controlling the differences in deep oil and gas phases. The complex transport system composed of strike-slip fault and unconformity, etc. controlled early migration and accumulation and late adjustment of deep oil and gas, while the Middle Cambrian gypsum-salt rock in inner carbonate platform prevented vertical migration and accumulation of deep oil and gas, resulting in an obvious “fault-controlled” feature of deep oil and gas, in which the low potential area superimposed by the NE-strike-slip fault zone and deep oil and gas migration was conducive to accumulation, and it is mainly beaded along the strike-slip fault zone in the northeast direction. The dynamic simulation of reservoir formation reveals that the spatio-temporal configuration of “source-fault-fracture-gypsum-preservation” controls the differential accumulation of deep oil and gas in Tahe Oilfield. The Ordovician has experienced the accumulation history of multiple periods of charging, vertical migration and accumulation, and lateral adjustment and transformation, and deep oil and gas have always been in the dynamic equilibrium of migration, accumulation and escape. The statistics of residual oil and gas show that the deep stratum of Tahe Oilfield still has exploration and development potential in the Ordovician Yingshan Formation and Penglaiba Formation, and the Middle and Upper Cambrian ultra-deep stratum has a certain oil and gas resource prospect. This study provides a reference for the dynamic quantitative evaluation of deep oil and gas in the Tarim Basin, and also provides a reference for the study of reservoir formation and evolution in carbonate reservoir of paleo-craton basin.

Theoretical Insight into Complexation Between Cyclocarbons and C60 Fullerene.

This work conducts a comprehensive theoretical study on the non-covalent complexation between cyclocarbons and C60 fullerene for the first time. The binding energy between cyclocarbons and C60 fullerene is significantly stronger than that between two C18 or two C60 fullerenes, indicating a particularly strong affinity. The cyclocarbons and C60 fullerene can spontaneously assemble into complexes in the gas phase at room temperature, and the hydrophobic effect caused by the solvent environment can promote this binding. The binding strength with C60 fullerene increases almost linearly with the increase of cyclocarbon size, and the C34@C60 dimer exhibits a perfect nano-Saturn structure. As the ring size increases, the angle between the two cyclocarbons of the 2 : 1 trimers formed by cyclocarbons and C60 fullerene gradually decreases. In C60@2 C34 trimer, the fullerene is symmetrically surrounded by two cyclocarbons. The results on the trimers formed by cyclocarbon and C60 fullerenes in a 1 : 2 ratio showed when the cyclocarbon sandwiched between two fullerenes is not quite large, the trimers exhibit an ideal dumbbell-like structure, and the presence of the first fullerene has a significant synergistic effect on the binding of the second one. The cyclocarbon greatly promotes the dimerization of fullerenes, which acted as a "molecular glue".

Study in Gas-Phase Agglomeration Characteristics of Spiral Flow Gas-Liquid Multiphase Pump

Abstract The spiral flow gas-liquid mixed transport pump experiences gas phase accumulation in the impeller flow passage, leading to blockage and a decrease in pumping performance. To understand the rules and mechanisms of gas phase aggregation in the spiral flow gas-liquid mixed transport pump, numerical calculations based on the Eulerian multiphase flow model and SST k – ω turbulent flow model were conducted. The effects of different gas volume fractions, speeds, and liquid phase viscosities on the pump were explored, and the external characteristics, flow characteristics, and gas phase aggregation processes in the impeller were analysed for these three variables. The results indicate that the head and efficiency of the pump gradually decrease with increasing gas volume fraction and liquid phase viscosity, while they increase with increasing speed. When the liquid phase viscosity changes from pure water to 50 times its viscosity, the gas phase aggregation at the impeller outlet decreases, resulting in reduced pressure and a smaller vortex region. The relative gas phase aggregation degree λ decreases from 0.5 to almost 0. When the gas volume fraction increases from 20% to 60%, the gas phase aggregation at the impeller outlet increases, the pressure difference between the impeller hub and the rim increases, and the vortex region expands, leading to an increase in λ by 8 times. When the speed increases from 3000 rpm to 5000 rpm, the gas phase aggregation at the impeller outlet increases, the pressure increases, and the vortex region expands, resulting in a 16-fold increase in λ.

JOYS+: The link between the ice and gas of complex organic molecules

Context. A rich inventory of complex organic molecules (COMs) has been observed in high abundances in the gas phase toward Class 0 protostars. It has been suggested that these molecules are formed in ices and sublimate in the warm inner envelope close to the protostar. However, only the most abundant COM, methanol (CH3OH), had been firmly detected in ices before the era of the James Webb Space Telescope (JWST). Now, it is possible to detect the interstellar ices of other COMs and constrain their ice column densities quantitatively. Aims. We aim to determine the column densities of several oxygen-bearing COMs (O-COMs) in both gas and ice for two low-mass protostellar sources, NGC 1333 IRAS 2A (hereafter IRAS 2A) and B1-c, as case studies in our JWST Observations of Young proto-Stars (JOYS+) program. By comparing the column density ratios with respect to CH3OH between both phases measured in the same sources, we can probe the evolution of COMs from ice to gas in the early stages of star formation. Methods. The column densities of COMs in gas and ice were derived by fitting the spectra observed by the Atacama Large Millimeter/submillimeter Array (ALMA) and the JWST/Mid-InfraRed Instrument-Medium Resolution Spectroscopy (MIRI-MRS), respectively. The gas-phase emission lines were fit using local thermal equilibrium models, and the ice absorption bands were fit by matching the infrared spectra measured in laboratories. The column density ratios of four O-COMs (CH3CHO, C2H5OH, CH3OCH3, and CH3OCHO) with respect to CH3OH were compared between ice and gas in IRAS 2A and B1-c. Results. We were able to fit the fingerprint range of COM ices between 6.8 and 8.8 μm in the JWST/MIRI-MRS spectra of B1-c using similar components to the ones recently used for NGC 1333 IRAS 2A. We claim detection of CH4, OCN−, HCOO−, HCOOH, CH3CHO, C2H5OH, CH3OCH3, CH3OCHO, and CH3COCH3 in B1-c, and upper limits have been estimated for SO2, CH3COOH, and CH3CN. The total abundance of O-COM ices is constrained to be 15% with respect to H2O ice, 80% of which is dominated by CH3OH. The comparison of O-COM ratios with respect to CH3OH between ice and gas shows two different cases. On the one hand, the column density ratios of CH3OCHO and CH3OCH3 match well between the two phases, which may be attributed to a direct inheritance from ice to gas or strong chemical links with CH3OH. On the other hand, the ice ratios of CH3CHO and C2H5OH with respect to CH3OH are higher than the gas ratios by 1–2 orders of magnitude. This difference can be explained by gas-phase reprocessing following sublimation, or different spatial distributions of COMs in the envelope, which is an observational effect resulting from ALMA and JWST tracing different components in a protostellar system. Conclusions. The firm detection of COM ices other than CH3OH is reported in another well-studied low-mass protostar, B1-c, following the recent detection in NGC 1333 IRAS 2A. The column density ratios of four O-COMs with respect to CH3OH show both similarities and differences between gas and ice. Although the straightforward explanations would be the direct inheritance from ice to gas and the gas-phase reprocessing, respectively, other possibilities such as different spatial distributions of molecules cannot be excluded.

New Class of Ionic Liquid Crystal Proposed by Using Quantum Chemical Calculation

AbstractThe current investigation conducts a thorough analysis of the nonlinear optical properties, binding characteristics, and electronic features of 1‐proplene‐3‐methylimidazolium (PMIM)‐X ionic liquid (IL) crystal. These findings reveal that the dissociation energy of PMIM‐X indicates a preference for ionic dissociation over neutral dissociation. Notably, the ionic dissociation energy shows an increasing trend with both the electron affinity (EA) and the size of X. In the process of forming the IL crystal PMIM‐X, this study observes a charge transfer from PMIM to X species. It is noteworthy that the extent of charge transfer intensifies with the increasing size of X. Additionally, the calculated energy gap exhibits a positive correlation with both EA and the size of X. Although these results suggest promising nonlinear optical behavior for PMIM‐X, it is crucial to acknowledge the limitations of the study. All calculations are conducted on single atoms in the gas phase, overlooking potential effects that may arise in the liquid phase or bulk conditions. Therefore, future investigations should consider these factors for a more comprehensive understanding of the behavior of PMIM‐X in practical applications.

Where Have All the Sulfur Atoms Gone? Polycyclic Aromatic Hydrocarbon as a Possible Sink for the Missing Sulfur in the Interstellar Medium. I. The C–S Band Strengths

Despite its biogenic and astrochemical importance, sulfur (S), the 10th most abundant element in the interstellar medium (ISM) with a total abundance of S/H ≈ 2.2 × 10−5, largely remains undetected in molecular clouds. Even in the diffuse ISM where S was previously often believed to be fully in the gas phase, in recent years, observational evidence has suggested that S may also be appreciably depleted from the gas. What might be the dominant S reservoir in the ISM remains unknown. Solid sulfides like MgS, FeS, and SiS2 are excluded as major S reservoirs due to the nondetection of their expected infrared spectral bands in the ISM. In this work, we explore the potential role of sulfurated polycyclic aromatic hydrocarbon (PAH) molecules—PAHs with sulfur heterocycles (PASHs)—as a sink for the missing S. Utilizing density function theory, we compute the vibrational spectra of 18 representative PASH molecules. It is found that these molecules exhibit a prominent C–S stretching band at ∼10 μm and two relatively weak C–S deformation bands at 15 and 25 μm that are not mixed with the nominal PAH bands at 6.2, 7.7, 8.6, 11.3, and 12.7 μm. If several parts per million of S (relative to H) are locked up in PAHs, the 10 μm C–S band would be detectable by Spitzer and the James Webb Space Telescope (JWST). To quantitatively explore the amount of S/H depleted in PASHs, a detailed comparison of the infrared emission spectra of PASHs with the Spitzer and JWST observations is needed.