This strategic review examines the pivotal role of sustainable methodologies in battery recycling and the recovery of critical minerals from waste batteries, emphasizing the need to address existing technical and environmental challenges. Through a systematic analysis, it explores the application of green organic solvents in mineral processing, advocating for establishing eco-friendly techniques aimed at clipping waste and boosting resource utilization. The escalating demand for and shortage of essential minerals including copper, cobalt, lithium, and nickel are comprehensively analyzed and forecasted for 2023, 2030, and 2040. Traditional extraction techniques, including hydrometallurgical, pyrometallurgical, and bio-metallurgical processes, are efficient but pose substantial environmental hazards and contribute to resource scarcity. The concept of green extraction arises as a crucial step towards ecological conservation, integrating sustainable practices to lessen the environmental footprint of mineral extraction. The advancement of green organic solvents, notably ionic liquids and deep eutectic solvents, is examined, highlighting their attributes of minimal toxicity, biodegradability, and superior efficacy, thus presenting great potential in transforming the sector. The emergence of organic solvents such as palm oil, 1-octanol, and Span 80 is recognized, with advantageous low solubility and adaptability to varying temperatures. Kinetic (mainly temperature) data of different deep eutectic solvents are extracted from previous studies and computed with machine learning techniques. The coefficient of determination and mean squared error reveal the accuracy of experimental and computed data. In essence, this study seeks to inspire ongoing efforts to navigate impediments, embrace technological advancements including artificial intelligence, and foster an ethos of environmental stewardship in the sustainable extraction and recycling of critical metals from waste batteries.

Effluents containing synthetic anionic dyes can pose a risk to ecosystems, and they must be treated before their release to the environment. Biosorption, a simple and effective process, may be a promising solution for treating these effluents. In this work, chitosan beads were crosslinked with epichlorohydrin to produce a highly stable and performant biosorbent to remove Brilliant Blue FCF dye. The biosorbent was characterized by determining the functional groups on its surface, as well as its elemental composition, crystallinity, and surface morphology. Crosslinking with epichlorohydrin significantly improved the biosorption capacity of chitosan beads. A maximum biosorption capacity of 600 mg/g corresponding to 99% removal efficiency was observed at pH 3.0, a biosorbent dose of 0.5 g/L, an initial dye concentration of 300 mg/L, a contact time of 10 h, and a temperature of 323 K. The biosorption of Brilliant Blue FCF dye in chitosan beads crosslinked with epichlorohydrin was well described by the Langmuir isotherm and followed an adsorption kinetic of pseudo second order. The thermodynamic parameters indicate a spontaneous biosorption process. The presence of anions such as NO3- and SO42- could interfere with the biosorption of Brilliant Blue FCF on the chitosan crosslinked beads, but Cl- did not interfere in biosorption process. Over three biosorption/desorption cycles, the biosorbent showed a removal efficiency of 97% and a desorption rate of over 98%. Chitosan is available worldwide and is a low-cost biomaterial, presenting high potential to be used as a biosorbent to treat industrial effluents containing anionic compounds, such as dyes.

This study is focused on the performance of a hydrothermal reactor (HTR) and microwave-assisted (MW) pretreatments of sugar beet pulp (SBP), orange peel (OP), brewer spent grain (BSG), and rice husk (RH) to evaluate the extraction of high-value biorefinery compounds. The influence of temperature, duration of treatment, and energy consumption on hydrolysis efficiency was evaluated by quantifying total reducing sugars (TRS), proteins (PR), polyphenols (TP), and volatile fatty acids (VFA). MW pretreatment at 180 °C for 30 min yielded 18% TRS and 24% PR from OP, respectively. In contrast, HTR at 200 °C, for 60 min, achieved higher yields of 32% TRS and 22% PR for OP. BSG showed higher responsiveness under HTR, reaching 25% TRS and 20% PR at 220 °C after 120 min. The highest VFA production was 16 g H-Ac/L (BSG, HTR) and 3.2 g H-Ac/L (SBP, MW) after 120 and 5 min at 220 °C, respectively. From the point of view of energy consumption, MW pretreatment consumed significantly less energy (40.1 kJ/g) than HTR (70.85 kJ/g) under equivalent conditions (120 min at 220 °C). In addition, the MW pretreatment proved to be more energy-efficient for simpler substrates (SBP, OP), whereas HTR was optimal for complex biomasses (BSG, RH). Therefore, tailored pretreatment strategies based on substrate type are crucial to optimize energy consumption and maximize bioproduct recovery.

The surging demand for lithium-ion batteries (LIBs) has intensified the need for sustainable recovery of critical metals such as lithium, manganese, cobalt, and nickel from spent cathodes. While conventional hydrometallurgical and pyrometallurgical methods are widely used, they involve high energy consumption, hazardous waste generation, and complex processing steps, underscoring the urgency of developing eco-friendly alternatives. This study presents a novel, water-enhanced deep eutectic solvent (DES) system composed of choline chloride and D-glucose for the efficient leaching of valuable metals from spent LiMn-based battery cathodes. The DES was synthesized under mild conditions and applied to dissolve cathode powder, with leaching performance optimized by varying temperature and duration. Under optimal conditions (100 °C, 24 h), exceptional recovery efficiencies were achieved: 98.9% for lithium, 98.4% for manganese, and 71.7% for nickel. Material characterization using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), and inductively coupled plasma mass spectrometer (ICP-MS) confirm effective phase dissolution and metal release. Although this DES system requires relatively higher temperature and longer reaction time compared to traditional acid leaching, it offers clear advantages in terms of non-toxicity, biodegradability, and elimination of strong oxidizing agents. These results demonstrate the potential of water-enhanced choline chloride–glucose DES as a green alternative for future development in sustainable battery recycling, supporting circular economy objectives.

The recycling of metals from spent alkaline batteries is essential for their proper management and for promoting sustainable battery consumption. Hydrometallurgical recycling techniques, such as leaching, are becoming important in batteries recycling. In this study, Zn has been selectively recovered from the black mass (BM) of spent alkaline batteries via chelating leaching using ammonium salts as chelating agents in single and multistage leaching units. The effect of leaching agent concentration, temperature, solid/liquid (S/L) ratio, a neutral leaching pretreatment and addition of ammonium hydroxide (NH4OH) to the leaching solution on the selective Zn extraction was studied. Results of single-stage leaching revealed a maximum Zn extraction efficiency of 69.3 +/- 0.4 wt % using a 2M ammonium carbonate ((NH4)2CO3) solution at 25 degrees C and S/L ratio of 1/10 (g of BM/mL of solution). The addition of NH4OH 1M increased Zn extraction to 79.0 +/- 1.9 wt %. These single leaching conditions were used to test three multistage leaching systems: solid-flowing in series, liquid-flowing in series and solid-liquid countercurrent. The recovery efficiency was maintained and sometimes it was improved in multistep configurations, reaching a maximum recovery efficiency of nearly 90 wt%. Additionally, cumulative zinc extraction across the multistage leaching setups was as follows: 145.6 g Zn/kg BM in the 3-unit-solid-flowing in series, 433.5 g Zn/kg BM in the 4-unit-liquid-flowing in series, and 132.46 g Zn/kg BM in two-unit countercurrent leaching. These concentrations were obtained using a raw BM containing 240.9 g Zn/kg BM. These results show that zinc can be selectively extracted from matrices containing other metals, allowing the development of efficient and cost-effective methods for recycling resources from spent batteries.

This review presents the advances regarding the recovery and purification of zinc (Zn) and manganese (Mn) from alkaline batteries via hydrometallurgical processes. The characteristics of alkaline batteries are defined, and a comparison among leaching processes of spent batteries is presented, including the reactions that take place during the leaching process and the most influential operating parameters. Hydrometallurgical processes for recycling batteries arise as an advantageous alternative for spent batteries management. Data reported from the literature shows that alkaline and complexation-assisted leaching are more focused on the selective extraction of Zn. To attain a high Mn dissolution, an acid-reductive leaching is necessary, but this technique is not selective and simultaneously dissolves both Mn and Zn. To finish, metal separation and purification processes to recover high-quality metals from the leachates are discussed. Precipitation, solvent extraction, ion exchange resins, and electrodeposition are the main operations presented in this work. It has been proven that more than one separation or purification techniques are required to obtain the separation of these metals with high purity.

The development of technologies to capture greenhouse gases (GHGs) like carbon dioxide (CO2) and nitrous oxide (N2O) is vital for climate change mitigation. Ionic liquids (ILs), deep eutectic solvents (DES), and natural deep eutectic solvents (NADES) are promising absorbents to abate GHGs emissions. However, their high viscosity limits the gas–liquid contact, as consequence of the mass transfer. To overcome this, their impregnation onto porous silica gel has been carried out, increasing the gas–liquid contact area. The present study analyzes the effect of size particle of silica gel impregnated with ILs, DES, and NADES over the CO2 and N2O capture at atmospheric conditions. The degree of impregnation of silica particles was determined by thermogravimetric analysis (TGA). The identification of functional groups present on the surface of silica, ILs, DES, and NADES was performed using Fourier-transform infrared spectroscopy (FTIR), and their crystalline structure was determined by X-ray diffraction (XRD). The partition coefficient of CO2 and N2O between gas and ILs, DES, and NADES was determined by a static headspace method. Results show that the degree of solvent impregnation on silica gel ranged from 36.8 to 43.0

The recycling of metals from spent alkaline batteries is essential for their proper management and for promoting sustainable battery consumption. Hydrometallurgical recycling techniques, such as leaching, are becoming important in batteries recycling. In this study, Zn has been selectively recovered from the black mass (BM) of spent alkaline batteries via chelating leaching using ammonium salts as chelating agents in single and multistage leaching units. The effect of leaching agent concentration, temperature, solid/liquid (S/L) ratio, a neutral leaching pretreatment and addition of ammonium hydroxide (NH4OH) to the leaching solution on the selective Zn extraction was studied. Results of single-stage leaching revealed a maximum Zn extraction efficiency of 69.3 ± 0.4 wt. % using a 2M ammonium carbonate ((NH4)2CO3) solution at 25 ºC and S/L ratio of 1/10 (g of BM/mL of solution). The addition of NH4OH 1M increased Zn extraction to 79.0 ± 1.9 wt. %. These single leaching conditions were used to test three multistage leaching systems: solid-flowing in series, liquid-flowing in series and solid-liquid countercurrent. The recovery efficiency was maintained and sometimes it was improved in multistep configurations, reaching a maximum recovery efficiency of nearly 90 wt.%. Additionally, cumulative zinc extraction across the multistage leaching setups was as follows: 145.6 g Zn/kg BM in the 3-unit-solid-flowing in series, 433.5 g Zn/kg BM in the 4-unit-liquid-flowing in series, and 132.46 g Zn/kg BM in two-unit countercurrent leaching. These concentrations were obtained using a raw BM containing 240.9 g Zn/kg BM. These results show that zinc can be selectively extracted from matrices containing other metals, allowing the development of efficient and cost-effective methods for recycling resources from spent batteries

BACKGROUNDBatteries play a vital role in meeting global energy needs. When their life cycle concludes, improperly discarded spent batteries can pose environmental risks primarily due to their metal content. In this sense, the recycling of metals contained in spent batteries could mean a huge advantage if they are extracted and purified using environmentally friendly processes.RESULTSIn this study, the recovery of potassium (K), zinc (Zn) and manganese (Mn) from alkaline batteries was performed using a hydrometallurgical process consisting of neutral, acid and acid reductive leaching steps at room temperature and atmospheric pressure to extract K, Zn and Mn. In the neutral leaching step, 76.8 +/- 3.4 (wt. %) of the K present in the spent batteries was extracted. Thus, in the acid leaching step, 90.9 +/- 0.1 (wt. %) of the initial Zn and 36.7 +/- 0.4 (wt. %) of the initial Mn was extracted using sulfuric acid (H2SO4) 2 M. In a subsequent acid reductive leaching step using H2SO4 2 M and oxygen peroxide (H2O2) 0.8 M as reducing agent, 8.7 +/- 0.1 (wt. %) of the initial Zn and up to 49.4 +/- 0.2 (wt. %) of the initial Mn were extracted.CONCLUSIONThe three-unit process led to an overall extraction of 99.6 +/- 0.3 (wt. %) of Zn and 86.1 +/- 0.1 (wt. %) of Mn. Regarding the latter step, the extraction was not 100% because Mn complexes which are nearly insoluble were generated. This shows that extraction of valuable minerals from industrial residues is possible by hydrometallurgical processes. (c) 2024 The Authors. Journal of Chemical Technology and Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry (SCI).

Recycling the metals found in spent batteries offers both environmental and economic benefits, especially when extracted and purified using environmentally friendly processes. Two basic leaching agents were tested and compared: ammonium hydroxide (NH4OH) and sodium hydroxide (NaOH). Using NH4OH 4 M at 25 °C, 30.5 ± 0.7 wt. % of zinc (Zn) was dissolved for a solid/liquid (S/L) ratio of 1/10 (g of black mass (BM)/mL of solution); meanwhile, with NaOH 6 M at 70 °C, and an S/L ratio of 1/5 (g of BM/mL of solution), 69.9 ± 2.8 wt. % of the Zn initially present in the BM of alkaline batteries was leached. A virtual representation of the experimental data through digital twins of the alkaline leaching process of the BM was proposed. For this purpose, 90% of the experimental data were used for training a supervised learning procedure involving 600 different artificial neural networks (ANNs) and using up to 12 activation functions. The application was able to choose the most suitable ANN using an ANOVA analysis. After the training step, the network was tested by predicting the outputs of inputs that were not used in the training process, to avoid overfitting in a validating process with 10% of the data. The best model was employed for estimating the degree of leaching of different metals that can be obtained from BM, obtaining a data deviation of less than 10% for highly concentrated compounds such as Zn.

The interest in microbial lipids has recently increased because of their wide use to produce several value-added compounds in the biofuel, pharmaceutical and food industries. Oleaginous yeast such as Rhodosporidium tor-uloides could be an efficient option because of its ability to consume five-carbon sugars, high lipid accumulation, and tolerance to toxic compounds such as furans, phenolic compounds, and organic acids. The present study aims to investigate the effect of different initial sugar ratios, in combination with different carbon/nitrogen ratios, and the use of dibasic sodium phosphate (Na2HPO4) as an inducer on cell biomass production, sugar consumption, and lipid accumulation by Rhodosporidium toruloides-1588. The investigation showed a maximum lipid accu-mulation of 5.35 gL-1 (0.28 g of lipids/g of sugar) under the culture conditions of initial glucose: xylose ratio of 1:1, C/N ratio of 70, and Na2HPO4 concentration of 1.05 gL-1. The predominant lipids composition was palmitic, stearic, oleic, and linoleic acids which could be used as a suitable feedstock for biofuel production. Additionally, under the optimal conditions (initial glucose: xylose ratio of 1:1, 1.19 gL-1 of Na2HPO4 and C/N ratio of 70.50) an increase of 10.5% and 7.5% in lipid accumulation was observed, compared with control treatments (glucose and xylose, respectively). In addition, the study shows the ability of R. toruloides-1588 to tolerate inhibitors, a feature that could be a promising alternative to increase the feasibility of the microbial lipid production process using undetoxified wood hydrolysate as a sustainable culture media.

The valorization of paper mill sludge (PMS) is the main goal of this study. The emissions of PMS continue to increase at global scale, especially from packaging paper and board sectors. The raw sludge was used to prepare an adsorbent to remove toxic pollutants from wastewater, the methylene blue (MB), an organic dye. Firstly, the physico-chemical characterization of PMS was done determining the crystalline phases of PMS fibers, the content of main elements, and the pH zero point charge, which was determined at around pH 7. The adsorption of MB on PMS powder was studied at 18 °C with an agitation of 200 rpm, being the best operating conditions 30 min of contact time, 250 mg L −1 of initial MB concentration and 0.05 g in 25 mL of adsorbent dose. Experimental data of MB adsorption was fitted to Langmuir and Freundlich isotherm equations. The Langmuir model was more accurate for the equilibrium data of MB adsorption at pH 5.1. The PFOM and PSOM were adjusted to experimental adsorption kinetics data, being PSOM, which describes better the MB adsorption by PMS powder. This was confirmed by calculating the maximum adsorption capacity with PSOM, which was 42.7 mg g −1 , being nearly similar of the experimental value of 43.5 mg g −1 . The analysis of adsorption thermodynamics showed that the MB was adsorbed exothermically with a ΔH 0 = − 20.78 kJ mol −1 , and spontaneously with ΔG 0 from − 0.99 to − 6.38 kJ mol −1 in the range of temperature from 291 to 363 K, respectively. These results confirm that the sludge from paper industry can be used as biosorbent with remarkable adsorption capacity and low cost for the treatment of wastewater. PMS can be applied in the future for the depollution of the effluents from the textile industry, which are highly charged with dyes.

The residues of olive harvest present high potential to be valorized as bio-based adsorbent (biosorbent), especially olive leaves. In the present study, the use of olive leaf powder (OLP) as biosorbent of lead ions as pollutant model of heavy metals in wastewater was analyzed. Firstly, the OLP was characterized by determining its physio-chemical properties using analytical methods as X-ray fluorescence, X-ray diffraction, Fourier transform infrared spectroscopy, thermogravimetric analysis, and pH of zero-point charge. The optimal operating conditions for lead adsorption capacity by OLP were pH 7.5, contact time 5 min, temperature 20 °C, biosorbent concentration of 2 g L −1 , and initial lead concentration of 80 mg L −1 . The Langmuir isotherm model fitted better the experimental data than Freundlich model. The adsorption capacity determined by Langmuir model was q e = 68.96 mg g −1 . The lead adsorption presented a pseudo-second order kinetics and the study of thermodynamic parameters revealed that the adsorption of lead on OLP is exothermic and spontaneous.

Whey is a dairy residue generated during the production of cheese and yogurt. Whey contains mainly lactose and proteins, contributing to its high chemical oxygen demand (COD). Current environmental regulations request proper whey disposal to avoid environmental pollution. Whey components can be transformed by yeast into ethanol and biomolecules with aroma and flavor properties, for example, 2-phenyethanol (2PE), highly appreciated in the industry due to its organoleptic and biocidal properties. The present study aimed to valorize agri-food residues in 2PE by developing suitable bioprocess. Cheese whey was used as substrate source, whereas crab headshells, residual soy cake, and brewer's spent yeast (BSY) were used as renewable nitrogen sources for the yeasts Kluyveromyces marxianus and Debaryomyces hansenii. The BSYs promoted the growth of both yeasts and the production of 2PE in flask fermentation. The bioprocess scale-up to 2 L bioreactor allowed for obtaining a 2PE productivity of 0.04 g2PE/L·h, twofold better productivity results compared to the literature. The bioprocess can save a treatment unit because the whey COD decreased under the detection limit of the analytical method, which is lower than environmental requirements. In this way, the bioprocess prevents environmental contamination and contributes to the circular economy of the dairy industry.

The interest in microorganisms to produce microbial lipids at large-scale processes has increased during the last decades. Rhodosporidium toruloides-1588 could be an efficient option for its ability to simultaneously utilize five- and six-carbon sugars. Nevertheless, one of the most important characteristics that any strain needs to be considered or used at an industrial scale is its capacity to grow in substrates with high sugar concentrations. In this study, the effect of high sugar concentrations and the effect of ammonium sulfate were tested on R. toruloides-1588 and its capacity to grow and accumulate lipids using undetoxified wood hydrolysates. Batch fermentations showed a catabolic repression effect on R. toruloides-1588 growth at sugar concentrations of 120 g/L. The maximum lipid accumulation was 8.2 g/L with palmitic, stearic, oleic, linoleic, and lignoceric acids as predominant fatty acids in the produced lipids. Furthermore, R. toruloides-1588 was able to utilize up to 80% of the total xylose content. Additionally, this study is the first to report the effect of using high xylose concentrations on the growth, sugar utilization, and lipid accumulation by R. toruloides-1588.

Whey is one of the main residues of the dairy industry and its valorization by fermentation is an emergent practice that contributes to the circular economy and sustainable development. Whey fermentation with specialized yeast strains produces value-added biomolecules, such as fusel alcohols of high interest for the pharmaceutic, food and cosmetic industries due to their aromatic and flavor properties. The present study aimed to develop the whey fermentation with the yeasts Kluyveromyces marxianus and Debaryomyces hansenii immobilized on inert support, to increase cell density and 2-phenylethanol (2-PE) production. Biochar synthesized from wood feedstock, perlite and filter Kaldnes plastic rings were used as supports for the cell immobilization. They were selected based on their different nature and physical properties such as porous structure and rough surface, to study the effect of different supports on yeast biofilm development. Also, functional groups such as hydroxyl, carbonyl, siloxane, and aliphatic hydrocarbons were useful for the development of covalent bonds and electrostatic forces between cells-support. The yeast immobilization increased the 2-PE production, especially on the plastic rings and perlite, obtaining 0.56 +/- 0.01 g/L of 2-PE for the suspended culture and up to 0.91 +/- 0.01 g/L for the immobilized co-culture on filter Kaldnes plastic rings.

Whey is generated during cheese manufacturing, and permeate whey is obtained after whey deproteinization. Both effluents contain lactose, which can cause environmental issues if they are released into the environment. The aim of the present study was the valorization of lactose contained in whey and permeate whey via fermentation into 2,3-butanediol (2,3-BD) with genetically modified strain of Escherichia coli K12 MG1655. Both effluents were first fermented at various dilution ratios with the culture medium M9 (50:50, 75:25, and 100:0, v/v). The fermentation of undiluted effluents produced the highest 2,3-BD yield (0.43 g/g lactose) at 72 h. Afterwards, the effects of initial pH, inoculum size and agitation rate on 2,3-BD yield in flask fermentation of undiluted effluents were studied. The agitation rates of 50 and 200 rpm resulted in lower 2,3-BD yields compared with 100 rpm (67% lower). The effect of aeration (2.5 vvm) on 2,3-BD yield was tested in a 2 L bioreactor, where a 2,3-BD yield of 0.40 g/g lactose was obtained after 24 h. In the present study, it was demonstrated that both whey and permeate whey can be used to produce 2,3-BD, reaching near 80% of the theoretical yield after 24 h of fermentation.

Lignocellulosic biomass has been identified as a renewable and sustainable feedstock to produce liquid hydrolysates as a suitable substrate to produce a variety of compounds through biochemical processes. Nevertheless, the main challenge to using this substrate is the hydrolysis needed to release fermentable sugars. This pretreatment leads to the production of microbial toxic compounds such as furans, phenols and organic acids. In this work, an oleaginous yeast, R. toruloides NRRL 1588, was used to study its ability to degrade inhibitors in C5 and C6 wood hydrolysates obtained from forestry residues. The study showed that R. toruloides NRRL 1588 can grow, accumulate lipids, and degrade up to 8.01 mgL−1 h−1 of furfural, 5.63 mgL−1 h−1 of 5-hydroxy methyl furfural, 1.70 mgL−1 h−1 of levulinic acid, 1.15 mgL−1 h−1 of syringaldehyde, 0.67 mgL−1 h−1 of vanillin, and 1.03 mgL−1 h−1 of vanillic acid. This work confirms the robustness of R. toruloides NRRL 1588 when grows in wood hydrolysates containing inhibitory compounds.

Whey is a by-product generated by the dairy industry which contains lactose and proteins. As a valorization method, fermentation is a biotechnological practice to obtain high value-added biomolecules from whey, such as 2-Phenylethanol (2PE). Sterilization methods were assessed to determine which was more appropriate for whey fermentation using Kluyveromyces marxianus and Debaryomyces hansenii under co -culture mode. Then, the effect of lactose and L-Phenylalanine (L-Phe) initial concentrations on the production of 2PE was studied using a central composite design. The initial concentration of lactose and L-Phe of 40 g/L and 4 g/L respectively, allowed to obtain the highest concentration of 2PE (2.55 +/- 0.12 g/L). The main effect of lactose on the production of 2PE was the vigorous induction of yeast growth in 24 h of fermentation. The L-Phe presence in the culture medium promoted the production of 2PE during the yeast's secondary metabolism, corresponding to the stationary growth phase.

Nitrous oxide (N2O) is a greenhouse gas (GHG) mainly issued from agriculture and waste management activities. Since N2O has a global warming potential 298 times higher than CO2 and an annual emission equivalent to 5.1 % v/v of total GHG emissions, the control of its emissions becomes essential. One of the main challenges to control N2O emissions is to capture them under the main sources' conditions, i.e. atmospheric pressure and ambient temperature. The available technologies to control N2O emissions operate presently at medium/high pressure, being high energy consuming. The development of new and specific adsorbents for capturing N2O is important. Molecular modeling is a helpful tool to develop engineered adsorbents, generating virtual molecular interactions as a prior adsorbateadsorbent system before experimental studies. Zeolitic Imidazolate Framework-8 (ZIF-8) has been selected in this study as an adsorbent because of its easy and reproducible synthesis, thermal stability, flexible structure, hydrophobicity and high adsorption capacity of gases, including GHGs. In the present study, the interactions between N2O and ZIF-8 were studied by molecular modeling methods, PM6 and DFT. Optimized geometries of N2O and ZIF-8, adsorption energy and ligand point length parameters were analyzed as part of a physical adsorption process. Three adsorption sites were identified on the fourmembered and six-membered windows of ZIF-8. The two possible N2O interaction configurations (-ONN and -NNO) were simulated and compared in order to determine the most probable behavior of N2O. The study showed that the -ONN configuration produces more stable interactions with ZIF-8 than -NNO configuration. The six-membered window of ZIF-8 seems to be the pore where the most stable interactions occur based on the adsorption energy and the approach distance. The present study was concentrated on the interactions of one N2O molecule and a fragment of the ZIF-8, and it will be the basis for molecular dynamics simulations of adsorption with a control volume, containing several N2O molecules and a representative surface of ZIF-8 under different pressures and temperatures.