Adsorption Of CS2 Research Articles

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.

Revelation of HCl poisoning and enhancement mechanism on N-modified Al2O3 catalysts for COS and CS2 hydrolysis

The presence of HCl in blast furnace gas significantly inhibits hydrolytic activity and catalyst stability. The anti-chlorine capacity and poisoning mechanism of Al2O3 catalysts before and after nitrogen modification was investigated by activity evaluation, characterization analysis and theoretical calculations. In the presence of 0.01 vol% HCl, the COS and CS2 conversions of K0.1Al2O3 catalysts decreased rapidly after 4 h of reaction, which was amended by N doping. The N0.1K0.1Al2O3 catalyst maintained 48.23 % COS conversion and 45.41 % CS2 conversion, respectively, after 16 h reaction. The deteriorated reactivity was mainly associated with the decreased specific surface area, reduced chemisorbed oxygen, disrupted basicity and COS and CS2 adsorption ability. Sulfate and HCl on the surface of the unmodified catalyst mainly destroyed the Al sites and led to catalyst deactivation. N doping reinforced the tendency of toxic molecules to adsorb at the K site (K2SO4 and KCl) and thus protected the Al active site. DFT calculation results demonstrated the inhibition of HCl adsorption at the Al site by N modification, while the trapping of HCl by both K and N sites efficiently protected the Al site from acidification. The reaction pathway calculations certified that N doping increased the energy barrier of the HCl dissociation reaction, which inhibited the acidification and deactivation of Al2O3 to some extent.

Unraveling the sulfur poisoning mechanism of N-doping KAl2O3 catalyst in simultaneous hydrolysis of COS and CS2 via experimental and theoretical study

The short lifetime and poor resistance to poisoning of hydrolysis catalysts restricted their application in the desulfurization of blast furnace gas. N doping was applied to enhance the low-temperature hydrolytic activity and stability of the catalysts, and the poisoning mechanisms of COS and CS2 were explored by a series of characterizations and DFT theoretical calculations. The results revealed that the N-modified catalyst could maintain 100 % COS conversion and more than 40 % CS2 conversion after 120 h reaction. The characterization results certified that reduced surface area, weakened surface basicity, and weakened COS and CS2 adsorption capacity were the main causes of catalyst poisoning. The deposited sulfur species on the catalyst were mainly monomeric sulfur and sulfate (Al2(SO4)3). The incorporation of N significantly reduced the production of Al2(SO4)3 and enhanced the protection of the Al active site by K, which in turn enhanced the resistance to poisoning. DFT theoretical calculations exhibited that the oxidation products of COS were mainly COSO2- and CO2SO-, while CS2 was easily converted to COS first and then further be oxidized. The addition of N made the oxidation intermediate species more difficult to generate, while the oxidation product SO2 was easier to desorb, which explained the improved catalyst resistance to poisoning.

Effect of CS2 and CO2 adsorption on the thermally-induced spin crossover in ferrous nitroprussides. Nature of the guest-host interactions

Tuning physical and functional properties in porous solids by introducing guest species in their framework is an attractive research area in functional materials. Such a possibility is realizable in spin-crossover (SCO) materials, where an external stimulus induces the spin transition. 2D ferrous nitroprusside pillared with organic ligands forms a novel series of porous solids with SCO behavior. This study reports the effect of CS2 and CO2 adsorption on the thermally-induced SCO in 2D ferrous nitroprusside with pyrazine, pyridine, 3-fluor pyridine, 4-methyl pyridine, and 4-pyridine carboxaldehyde as pillar molecules. The adsorption of CS2 and CO2 in the framework of these five materials produces relevant changes in the temperature values where the spin transition is observed and the kinetic effects of that process. The nature of the guest-host interactions was elucidated using IR and Mössbauer spectroscopies, XRD structural analysis of the guest-host systems, and SQUID magnetic measurements. That experimental study was complemented by computational calculations, using the VASP software package, of the most stable structure for the materials with and without the presence of the guest species in the host framework. The adsorption forces for these two guest molecules in the considered solids are related to electrostatic guest-host interactions in the interlayer region. No similar study has been reported for the effect of guest species on the SCO properties of ferrous nitroprussides.

Carbon disulfide removal from gasoline fraction using zinc-carbon composite synthesized using microwave-assisted homogenous precipitation

Carbon disulfide (CS2) is one of the sulfur components that are naturally present in petroleum fractions. Its presence causes corrosion issues in the fuel facilities and deactivates the catalysts in the petrochemical processes. It is a hazardous component that negatively impacts the environment and public health due to its toxicity. This study used zinc-carbon (ZC) composite as a CS2 adsorbent from the gasoline fraction model component. The carbon is derived from date stone biomass. The ZC composite was prepared via a homogenous precipitation process by urea hydrolysis. The physicochemical properties of the prepared adsorbent are characterized using different techniques. The results confirm the loading of zinc oxide/hydroxide carbonate and urea-derived species on the carbon surface. The results were compared by the parent samples, raw carbon, and zinc hydroxide prepared by conventional and homogeneous precipitation. The CS2 adsorption process was performed using a batch system at atmospheric pressure. The effects of adsorbent dosage and adsorption temperatures have been examined. The results indicate that ZC has the highest CS2 adsorption capacity (124.3 mg.g−1 at 30 °C) compared to the parent adsorbents and the previously reported data. The kinetics and thermodynamic calculation results indicate the spontaneity and feasibility of the CS2 adsorption process.

Adsorption and sensing of CS2, H2S and COS gases by pure and metal (Cr, Fe, Ni and Zn) doped GaN nanosheets: a DFT-D study

ABSTRACT The performance of the pure and metal (Cr, Fe, Ni and Zn) doped gallium nitride nanosheets (GaNNSs) for adsorption and sensing of CS2, H2S and COS gases were scrutinised at the Grimme-corrected PBE/DNP level of theory. The range of adsorption energies for CS2 gas was between −5.51 to −16.57 kcal mol−1 for MGa-GaNNS and −18.32 to −65.02 kcal mol−1 for MN-GaNNS so that the highest CS2 adsorption capability was predicted for CrNGaNNS. Based on the adsorption energies for H2S gas (−3.70 to −10.17 kcal mol−1 for MGa-GaNNS and −9.93 to −53.40 kcal mol−1 for MN-GaNNS), CrNGaNNS was estimated to be more suitable for H2S adsorption. The adsorption energies for COS gas on the MGa-GaNNS (−6.26 to −9.18 kcal mol−1) were smaller than those found for MN-GaNNS (−9.83 to −40.80 kcal mol−1), indicating that the capability of FeNGaNNS for COS adsorption is greater than other doped-GaNNSs. From the calculated electronic properties of doped-GaNNSs, it was found that FeNGaNNS could be more suitable for sensing CS2 and H2S gases and CrNGaNNS for the detection of COS gas. The results of the present research make predictions about the most promising systems for sensing and capturing CS2, H2S and COS toxic gases.

Insight into H2S production from CS2 hydrolysis for heavy metals treatment: In-situ FT-IR and DFT studies over crystalline phase-dependent ZrO2

H2S is an efficient vulcanizing reagent for heavy metals treatment in nonferrous smelting industries, yet these industries lack of H2S source is a well known problem. In this study, CS2 was hydrolyzed to a high concentration of H2S (>20 vol%) with different crystalline phase zirconium oxide catalysts. The metastable tetragonal ZrO2 (t-ZrO2) exhibited a sunk octahedron structure was successfully synthesized by calcination of MOF-808. Compared to monoclinic ZrO2 (m-ZrO2), it obtained excellent H2S production performance, which can reach near-perfect 100 % at 450 °C. Furthermore, experimental results shown that KOH modified t-ZrO2 could increase CS2 hydrolysis activity due to it is a base catalytic reaction. The in-situ FT-IR demonstrated that reaction sequences followed the order of CS2 → COS → H2S, in which CS2/H2O adsorption and CO2 desorption would influence the hydrolysis efficiency. t-ZrO2 obtained better CS2 adsorption, hydrophobicity, and CO2 desorption than m-ZrO2, which were attributed to intrinsic structure and abundant surface defects. Subsequently, DFT results profiled that cleave of the first CS bond in CS2 was rate-determining step with the activation energy about 63 kJ/mol over t-ZrO2.

CS2 And H2S adsorption studies on novel hex-star phosphorene nanosheet – a DFT perspective

The adsorption properties of carbon disulfide (CS2) and hydrogen sulfide (H2S) gas molecules on hex-star phosphorene nanosheet (hex-star PNS) are studied. Initially, the structural stability of hex-star PNS is ensured based on phonon band structure and formation energy. The hex-star PNS possesses an energy band gap of 1.393 eV. Besides, upon adsorption of CS2 and H2S on hex-star PNS, the changes in the electronic properties are noticed through electron density difference, band structure, and density of states spectrum. The CS2 and H2S are physisorbed on hex-star PNS, confirming the reversibility of base material. Hence, the results suggest the deployment of hex-star PNS as a sensing substrate toward CS2 and H2S molecules.

CS2 adsorption on pristine and Al-doped graphynes: A DFT study

Sensitivity of graphyne CS2 gas was investigated. As CS2 approaches the graphyne, its adsorption releases 0.19 to 0.29 eV of energy, indicating a weak adsorption. Electronic analysis showed that the CS2 adsorption reduces the HOMO-LUMO energy gap (Eg) of the pure graphyne from 2.57 to 2.40 eV (~-6.6%), which can be concluded that the electrical conductivity of the nanosheet do not change significantly. Al doping makes graphyne more reactive and sensitive to CS2, the adsorption energy of CS2 on the Al-doped graphyne was predicted to be 1.53 to 1.75 eV. The CS2 adsorption reduces the Eg of Al-doped sheet from 2.12 to 1.45 eV (~-31.6%), which can be concluded that the sheet's electrical conductivity has increased. Thus, the Al-doped sheet can generate electrical signals when the CS2 molecules approach, which can be said that it may be a good choice for the production of CS2 chemical sensors.

CS2 Removal from C5 Distillates by Reactive Molecular Dynamics Simulations

With the expansion of the world’s ethylene industry, the production of carbon five (C5) distillates has also gradually increased. C5 can be used to produce a series of high-value-added chemical products; however, it contains carbon disulfide (CS2), which is not conducive to subsequent processing. This requires the use of highly efficient catalysts for the deep desulfurization of C5 fractions. Analyzing the desulfurization mechanisms from a microscopic perspective might be the key to prepare an efficient catalyst. This work uses molecular dynamics (MD) and density functional theory (DFT) to simulate and calculate the removal process of CS2. A reactive force field was used to simulate the kinetics and explore possible reactions of the desulfurization process. It is found that CS2 reacts with a hydroxyl group instead of water, mainly including the C–O and S–O paths. The main reaction is the C–O path two-step mechanism, and it is also observed that few C atoms can adsorb two hydroxyl groups in the one-step mechanism. Then, a DFT analysis at the B3PW91/Aug-cc-pVTZ level of theory is performed to calculate the reaction paths and relative energies of the one- and two-step mechanisms of the C–O and S–O paths. It is found that the adsorption of CS2 and hydroxyl in the two-step mechanism of the C–O path is an exothermic reaction with an activation energy of only 18.0 kcal mol–1. However, the one-step mechanisms of the C–O and S–O paths require more than 30 kcal mol–1 to obtain their corresponding products. Therefore, the two-step mechanism of the C–O path is the most likely to occur, which is consistent with the results from the MD simulations.

Production of H2S with a Novel Short-Process for the Removal of Heavy Metals in Acidic Effluents from Smelting Flue-Gas Scrubbing Systems.

Direct sulfidation using a high concentration of H2S (HC-H2S) has shown potential for heavy metals removal in various acidic effluents. However, the lack of a smooth method for producing HC-H2S is a critical challenge. Herein, a novel short-process hydrolysis method was developed for the on-site production of HC-H2S. Near-perfect 100% efficiency and selectivity were obtained via CS2 hydrolysis over the ZrO2-based catalyst. Meanwhile, no apparent residual sulfur/sulfate poisoning was detected, which guaranteed long-term operation. The coexistence of CO2 in the products had a negligible effect on the complete hydrolysis of CS2. H2S production followed a sequential hydrolysis pathway, with the reactions for CS2 adsorption and dissociation being the rate-determining steps. The energy balance indicated that HC-H2S production was a mildly exothermic reaction, and the heat energy could be maintained at self-balance with approximately 80% heat recovery. The batch sulfidation efficiencies for As(III), Hg(II), Pb(II), and Cd(II) removal were over 99.9%, following the solubilities (Ksp) of the corresponding metal sulfides. CO2 in the mixed gas produced by CS2 hydrolysis did not affect heavy metals sulfidation due to the presence of abundant H+. Finally, a pilot-scale experiment successfully demonstrated the practical effects. Therefore, this novel on-site HC-H2S production method adequately achieved heavy metals removal requirements in acidic effluents.

First-principle investigations of zigzag III-V nitride nanoribbons as CS2 scavengers

We performed density functional theory (DFT) based first-principle calculations to study the CS2 scavenger characteristics of zigzag nitride nanoribbons (ZXNNR, X = Ga/Al/B). The sensing capabilities of Ga, Al and B based nitride nanoribbons have been systematically compared to reveal the optimum host and adsorption sites. The adsorption of CS2 on the edges is mediated via formation of stable chemical bonds while the same at the middle of ribbon is regarded to be physisorbed one. Various possible geometries have been investigated and the CS2 adsorption on considered materials is found to be energetically feasible. It is revealed that interaction with CS2 has a significant impact on the electronic and transport properties of the considered family of III-V nitride nanoribbons. A semiconductor to metallic transition is witnessed for adsorption on the edges. The observed metallic nature is also confirmed by the corresponding current–voltage (I-V) characteristics which further exhibit typical negative differential resistance (NDR) phenomenon in selective configurations. Our analysis shows that recovery time is significantly higher for adsorption at the ribbon edges. On the other hand, adsorption at the center of ribbon is favorable for re-usable sensors with significantly lower recovery time. Present findings are useful for selecting the active adsorption sites and designing the efficient CS2 scavengers.

Single atom Fe in favor of carbon disulfide (CS2) adsorption and thus the removal efficiency

Carbon disulfide (CS2) is a typical organic sulfur compound emitted from many industrial processes, such as petrochemical, smelting, et al. Chemical adsorption is a promising method for CS2 removal and Fe based adsorbents usually show excellent performance. Single-atom catalysts (SACs) always perform magical effects in various heterogeneous reactions. In this work, pyrolyzing coordinated polymer (PCP) strategy was adopted to synthesize Fe single-atom catalyst. HAADF-STEM and XAFS results show that among several support precursor (Zn, Ce, Ag and Al), single-atom Fe only appears successfully on Al coordinated catalyst Fe-C/Al2O3, which also performs the optimal adsorption efficiency. The contrast with Fe2O3-C/Al2O3 catalyst shows that single-atom Fe catalyst has remarkable advantage and the agglomeration of iron atoms decreases the adsorption capacity. DFT calculation results finally reveal that the strong interaction between Fe atom and C atom (in CS2) induces the increment of CS2 adsorption capacity on Fe single-atom catalyst Fe-C/Al2O3.

Surface characterization of metal oxides-supported activated carbon fiber catalysts for simultaneous catalytic hydrolysis of carbonyl sulfide and carbon disulfide

The sol–gel method was used to synthesize a series of metal oxides-supported activated carbon fiber (ACF) and the simultaneous catalytic hydrolysis activity of carbonyl sulfide (COS) and carbon disulfide (CS2) at relatively low temperatures of 60°C was tested. The effects of preparation conditions on the catalyst properties were investigated, including the kinds and amount of metal oxides and calcination temperatures. The activity tests indicated that catalysts with 5 wt.% Ni after calcining at 400°C (Ni(5)/ACF(400)) had the best performance for the simultaneous catalytic hydrolysis of COS and CS2. The surface and structure properties of prepared ACF were characterized by scanning electron microscope-energy disperse spectroscopy (SEM-EDS), Brunauer–Emmett–Teller (BET), X-ray diffraction (XRD), carbon dioxide-temperature programmed desorption (CO2-TPD) and diffuse reflectance Fourier transform infrared reflection (DRFTIR). And the metal cation defects were researched by electron paramagnetic resonance (EPR) method. The characterization results showed that the supporting of Ni on the ACF made the ACF catalyst show alkaline and increased the specific surface area and the number of micropores, then improved catalytic hydrolysis activity. The DRFTIR results revealed that -OH species could facilitate the hydrolysis of COS and CS2; -COO and -C–O species could facilitate the oxidation of catalytic hydrolysate H2S. And the EPR results showed that high calcination temperature conditions provide more active reaction center for the COS and CS2 adsorption.

Preparation of polyacrylonitrile-based activated carbon fiber for CS2 adsorption

Polyacrylonitrile (PAN)-based activated carbon fiber (ACF) was prepared by CO2 and KOH activation method, respectively, and used for the adsorption of CS2 at room temperature. The adsorbents were characterized by scanning electron microscope, CO2-temperature-programmed desorption and Fourier transform infrared spectroscopy. The adsorption activity of ACF prepared by different conditions (preoxidation process, carbonization temperature, CO2 activation temperature and time, carbon/KOH ratio, KOH activation temperature and time) was studied. The best breakthrough adsorption capacity of CS2 was 55.63 mgS/g when the ACF was activated by CO2 [ACF(I700)-CO2(900 + 90)]. The best breakthrough adsorption capacity of CS2 was 49.52 mgS/g when the activator was KOH [ACF(I700)-KOH(1:1 + 900 + 60)].

Adsorption and Its Mechanism of CS2 on Ion-Exchanged Zeolites Y

A series of ion-exchanged zeolites Y were prepared by postsynthesis method and characterized using multiple techniques including XRD, N2 adsorption, XPS, FTIR, and chemical composition analysis. The adsorption of carbon disulfide (CS2) on ion-exchanged zeolites Y was investigated by dynamic adsorption tests carried out at a fixed-bed adsorption unit coupled with density functional theory (DFT) computation. The effects of metal ions, gas hourly space velocity (GHSV), and operation temperature on the adsorption capacities of CS2 on ion-exchanged samples were studied carefully. In addition, the mechanism for CS2 adsorption on zeolite Y was discussed. Among all the ion-exchanged samples, Ag–Y zeolite holds the highest CS2 breakthrough adsorption capacity up to 44.8 mg/g. The XPS analysis indicates that Ag+ was introduced into the zeolite Y structure. The DFT study indicates that the S–M (σ) bond involving CS2 and Ag+ was formed, which strengthens the S–Ag interaction and, therefore, benefits the adsorption of...

Doped-SiCNT as a promising sensor for detection of CS2 molecule

ABSTRACTIn order to explore the novel sensors for detection of carbon disulfide (CS2) molecule, the electronic sensitivity of Pd or Ni–SiCNT to CS2 molecule is investigated using density functional theory and dispersion-corrected density functional theory methods. The adsorption energy, charge transfer, density of states and molecular frontier orbital of all systems are also analyzed. The adsorption energy values reveal that PdSi or NiSi–SiCNT weakly adsorbed the CS2 molecule and their electronic properties do not change by adsorbing a gas molecule. While replacing C atom with Ni and Pd atoms can enhance the adsorption energy. Moreover, it is found that the electronic properties of PdC or NiC–SiCNT are changed upon exposure to the CS2 molecule. And NiC–SiCNT has more sensitivity to CS2 when compared to other considered nanotubes. Therefore, NiC–SiCNT is more suitable for detection and CS2 adsorption than other investigated nanotubes. NBO analysis reveals that electrons transfer from the CS2 molecule to the nanotube. 13C and 29Si chemical shielding tensors are computed using the gauge-independent atomic orbital method. Nuclear magnetic resonance calculations reveal that the isotropy parameters at the sites of Si nuclei which are directly bonded to the impurity atoms undergo significant changes.

Effect of Adding Compound Adsorbent on Phenanthrene and Cr(Ⅵ) Absorption by Lou Soil

To study the effect of the addition of compound adsorbent on the phenanthrene and Cr(Ⅵ) adsorption of Lou soil, biochar (made from corn stover) and B200B (Bentonite modified by BS-12, dodecyl dimethyl betaine with modified ratio of 200% CEC of Bentonite) were mixed at mass ratios of 1:2, 1:1 and 2:1 as the compound adsorbents (CS1:2, CS1:1 and CS2:1). Different amounts (2%, 5% and 10%) of these three compound adsorbents were added into Lou soil. Batch method was used to analyze the phenanthrene and Cr(Ⅵ) adsorption isotherms of different Lou samples, and compare the effect of environmental conditions such as pH value and temperature on the phenanthrene and Cr(Ⅵ) adsorption. The results indicated: ① Adsorption amounts of Cr(Ⅵ) on different Lou samples were 3.02 to 13.61 times higher than CK (original Lou soil). Under the same adding conditions (amount), Cr(Ⅵ) adsorption showed the order of CS2:1 Lou > CS1:1 Lou > CS1:2 Lou > CK. Cr(Ⅵ) adsorption was a spontaneous process with decreased enthalpy (except CS1:2) and increased entropy. Adsorption amounts of phenanthrene on different Lou samples were 3.87 to 13.00 times higher than CK. Phenanthrene adsorption presented the ranking of CS1:2 Lou > CS2:1 Lou > CS1:1 Lou > CK at the adding amounts of 2% and 5%, while showed the order of CS1:2 Lou > CS1:1 Lou > CS2:1 Lou > CK when 10% of the compound adsorbent was added. The adsorption was also a spontaneous process with decreased enthalpy and increased entropy. ② When the temperature was 10-30℃, the adsorption amount of Cr(Ⅵ) increased by 5.84%, 4.63% and 8.22% on CK, CS1:1 and CS2:1 Lou soils, and reduced by 2.70% on CS1:2 Lou soils. Adsorption amount of phenanthrene increased by 1.69% of CK and reduced by 10.55%, 4.36% and 12.81% of CS2:1, CS1:1 and CS1:2 Lou soils respectively. ③ When the pH was 4-10, the Cr(Ⅵ) adsorption had no significant change for CK, while those for CS1:2, CS1:1 and CS2:1 Lou soils all reduced. Phenanthrene adsorption of CK, CS1:2 and CS1:1 Lou soils was all highest at pH=4, and phenanthrene adsorption of CS2:1 Lou was highest at pH=7.④ The higher the ratio of B200B in compound adsorbent, the better the phenanthrene adsorption was. The higher the ratio of biochar in compound adsorbent, the better the Cr(Ⅵ) adsorption was.

Surface Decoration of MgO Nanocubes with Sulfur Oxides: Experiment and Theory

We investigated the effect of surface sulfate formation on the structure and spectroscopic properties of MgO nanocubes using X-ray diffraction, electron microscopy, several spectroscopic techniques, and ab initio calculations. After CS2 adsorption and oxidative treatment at elevated temperatures the MgO particles remain cubic and retain their average size of ∼6 nm. Their low coordinated surface elements (corners and edges) were found to bind sulfite and sulfate groups even after annealing up to 1173 K. The absence of MgO corner specific photoluminescence emission bands at 3.4 and 3.2 eV substantiates that sulfur modifies the electronic properties of characteristic surface structures, which we attribute to the formation of (SO3)2– and (SO4)2– groups at corners and edges. Ab initio calculations support these conclusions and provide insight into the local atomic structures and spectroscopic properties of these groups.

Zn12O12 nano-cage as a promising adsorbent for CS2 capture

Density functional theory (DFT) calculations were performed to investigate the adsorption of CS2 molecule on the Zn12O12 nano-cage. The adsorption energy in the most stable configuration is −1.39eV and the HOMO–LUMO energy gap (Eg) of the nano-cage is decreased from 4.19 to 3.67eV upon the CS2 adsorption. The Eg of the nano-cage is decreased by increasing the number of the CS2 molecules. Also, it was found that the field electron emission from the Zn12O12 surface may be improved upon the adsorption of CS2 molecules due to decrease of work function. The strong adsorption of the CS2 on the Zn12O12 nano-cage indicates the potential application of the nano-cage for CS2 capture and storage.