Adsorption最新文献

{"title":"Toward reliable prediction of CO2 uptake capacity of metal–organic frameworks (MOFs): implementation of white-box machine learning","authors":"Aydin Larestani,&nbsp;Ahmadreza Jafari-Sirizi,&nbsp;Fahimeh Hadavimoghaddam,&nbsp;Saeid Atashrouz,&nbsp;Dragutin Nedeljkovic,&nbsp;Ahmad Mohaddespour,&nbsp;Abdolhossein Hemmati-Sarapardeh","doi":"10.1007/s10450-024-00531-1","DOIUrl":"10.1007/s10450-024-00531-1","url":null,"abstract":"<div><p>The burning of fossil fuels is the major cause of the surge in atmospheric CO₂ concentration. The unique properties of Metal–organic frameworks (MOFs) have made them a highly promising and efficient class of materials for gas adsorption projects. In this piece of research, white-box machine learning algorithms, including gene expression programming (GEP), group method of data handling (GMDH), and genetic programming (GP), are implemented to generate reliable and efficient explicit correlations for estimating CO₂ uptake capacity of MOFs based on the most extensive databank gathered up-to-date containing 6530 data points from 88 different MOFs. The CO₂ uptake capacity is considered a strong function of pressure, temperature, surface area, and pore volume. The results indicated that the GMDH correlation could provide more reliable results by showing total root mean square error (RMSE) and correlation coefficient (R²) of 2.77 mmol/g and 0.8496, respectively. Also, the trend analysis reflected that this correlation could precisely detect the physical trend of CO₂ uptake capacity with pressure variations. Moreover, the sensitivity analysis showed the high impact of pressure on the estimated CO₂ uptake capacity values. Based on the sensitivity analysis of the GMDH correlation’s estimations, it can be expected that the CO₂ adsorption capacity of MOFs increases by raising MOFs’ surface area and pore volume and designing the adsorption process at elevated pressures and lower temperatures. The proposed correlation can be simply employed to estimate MOFs’ CO₂ uptake capacity with an acceptable level of confidence using a simple calculator.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"1985 - 2003"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142596027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced removal of cationic dye DRMD using cellulose-graphene oxide composite: kinetics, mechanism and optimization","authors":"Joyanta Palit,&nbsp;Sadit Bihongo Malitha,&nbsp;Md. Abu Sayid Mia,&nbsp;Md. Zahangir Alam","doi":"10.1007/s10450-024-00538-8","DOIUrl":"10.1007/s10450-024-00538-8","url":null,"abstract":"<div><p>Millions of tons of dyes are released into water bodies each year, most of which are azo dyes and pose a threat to soil and water ecosystems. This article introduces a simple sol–gel technique for producing a composite of Cellulose-Graphene oxide (CGO) beads as an adsorbent with outstanding adsorption efficiency for a commercial textile dye, Doracryl Red MD (DRMD). The crystal phases, functional groups, thermal stability, and morphology of GO, Cellulose, and CGO beads were extensively studied using various characterization methods, including XRD, FTIR, FESEM, and TGA. The adsorption process was optimized for different pH levels, dosages, initial dye concentrations, and contact times. The adsorption process followed Freundlich adsorption isotherm and Pseudo-second-order kinetics. CGO adsorbent demonstrated a maximum adsorption capacity of 577.874 mg/g, indicating its potential for eliminating organic contaminants from wastewater.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"1971 - 1984"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142596024","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption of butyric acid and butyl acetate on arsenaluminane nanosheets based on first-principles study","authors":"M. S. Jyothi,&nbsp;V. Nagarajan,&nbsp;R. Chandiramouli","doi":"10.1007/s10450-024-00537-9","DOIUrl":"10.1007/s10450-024-00537-9","url":null,"abstract":"<div><p>Currently, there is a significant interest among researchers in elemental monolayer materials owing to their exceptional sensitivity, selectivity, and stability in detecting air pollutants. In the proposed study, the structural stability of bare arsenaluminane is validated through cohesive energy analysis. It is used to adsorb the sewer gas contaminants, which are butyric acid and butyl acetate. Subsequently, the electronic properties of arsenaluminane are examined using band structure analysis and projected density of states spectra. The calculated band gap of arsenaluminane is 1.408 eV (predicted using hybrid-GGA/B3LYP), indicating its semiconducting state. Notably, the adsorption characteristics of butyric acid and butyl acetate molecules on arsenaluminane were investigated by analysing adsorption energy, relative band gap changes, and Mulliken charge transfer. Specifically, the calculated adsorption energies fall within the physisorption regime and the Mulliken charge transfer ranges from 0.084 e to 0.598 e, suggesting that arsenaluminane behaves as a promising chemical sensor for detecting sewer gas molecules.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"2005 - 2016"},"PeriodicalIF":3.0,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142596026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Can carbon and boron nitride nanoscrolls be good methane storage materials?","authors":"Xuan Peng","doi":"10.1007/s10450-024-00539-7","DOIUrl":"10.1007/s10450-024-00539-7","url":null,"abstract":"<div><p>We perform molecular simulations to explore methane adsorption on carbon and boron nitride (BN) nanoscrolls, highlighting the impact of radius, pressure, and temperature on adsorption performance. Surprisingly, increasing nanoscroll layers, particularly in BN nanoscrolls, does not enhance methane adsorption but rather reduces release capacity. Our molecular simulations reveal a linear relationship between methane release and structural parameters of both carbon and BN nanoscrolls, with carbon nanoscrolls showing higher release independent of structure, while BN nanoscrolls’ release varies with porosity, pore volume, and material density. The stability of this relationship is evident despite limited variability in structural parameters, pointing to elemental composition and molecular force fields as the key determinants of methane release behavior. At 30 MPa, BN nanoscrolls’ volume adsorption marginally meets the DOE target, while carbon nanoscrolls show significant, yet insufficient, progress toward the same goal. Temperature studies indicate that lower temperatures benefit carbon nanoscrolls’ adsorption and release but negatively impact BN nanoscrolls’ release. Our results indicate that while both types of nanoscrolls can meet the DOE’s targets for methane adsorption at low temperatures of 208 K and high pressures of 30 MPa, and have release capacities close to the targets, BN nanoscrolls, unlike carbon nanoscrolls, exhibit higher methane adsorption at low pressures of 0.1 MPa. This leads to more complex release phenomena for BN nanoscrolls. These findings provide critical insights, guiding the design and optimization of nanoscroll materials for enhanced methane adsorption and release in gas storage applications.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"1937 - 1946"},"PeriodicalIF":3.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142191530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient removal of rhodamine B dye using myrrh-based magnetized multi-walled carbon nanotubes as adsorbent","authors":"Mushtaq Hussain,&nbsp;Syed Sulaiman Hussaini,&nbsp;Mohammad Shariq,&nbsp;Hanan A. Althikrallah,&nbsp;Noha Al-Qasmi,&nbsp;Kondaiah Seku,&nbsp;Shabbir Ahmed Kazi","doi":"10.1007/s10450-024-00533-z","DOIUrl":"10.1007/s10450-024-00533-z","url":null,"abstract":"<div><p>A novel strategy was used to successfully remove rhodamine B dye from contaminated water by combining magnetized multi-walled carbon nanotubes (MWCNTs) with myrrh gum as an adsorbent. The shape and structure of the prepared adsorbent were charecterized using X-ray powder diffraction analysis, FTIR, SEM, and TEM. A batch approach was used to study the effect of the adsorbent on rhodamine B removal, and several variables were considered, including pH, agitation time, and adsorbent dosage. The findings revealed that rhodamine B dye removal was best at a basic pH of 8, with a 0.05 g adsorbent dosage, within 30 min. Different models were utilized to analyze the isotherm data obtained during the investigations. The adsorbent exhibited the highest adsorption capacity for rhodamine B removal, reaching 332.22 mg/g. The regression analysis indicated appropriate adsorption kinetics with a pseudo-second order kinetics and an R² value of 0.999. The thermodynamic analysis specified that the removal process exhibits endothermic characteristics, spontaneous behavior, and involves chemisorption. The obtained results demonstrate the efficacy of the adsorbent in the context of water treatment.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"1925 - 1936"},"PeriodicalIF":3.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142191529","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemical bonding and tunable adsorption of volatile formaldehyde on B and N decorated antimonene: first-principles insights","authors":"Muhammad Mushtaq,&nbsp;Zheng Chang,&nbsp;Muhammad Abdul Rauf Khan,&nbsp;Iltaf Muhammad,&nbsp;Amel Laref,&nbsp;Norah Algethami,&nbsp;Afaf Khadr Alqorashi","doi":"10.1007/s10450-024-00534-y","DOIUrl":"10.1007/s10450-024-00534-y","url":null,"abstract":"<div><p>In this work, using first-principles calculations, we explored the sensing properties of formaldehyde (CH₂O) on pristine antimonene (p-Sb), single vacancy modified antimonene (SV-Sb), and triple X-doped (X = B, N) SV-Sb (SV-3X-Sb). It is found that CH₂O is physically adsorbed on p-Sb with adsorption energy <i>E</i>_a of -0.11 eV. The <i>E</i>_a slightly increased in SV-Sb (-0.17 eV). The maximum <i>E</i>_a was observed for SV-3B-Sb and SV-3N-Sb with <i>E</i>_a of -0.81 (-0.86) eV, respectively. Because of moderate adsorption strength, the electronic and magnetic properties of SV-Sb and SV-3X-Sb are slightly altered in the presence of CH₂O. The SV-Sb with CH₂O exhibits half-metallic character. The direct band gap (<i>E</i>_g) of SV-3B-Sb is slightly increased after adsorption, and in the presence of CH₂O the semiconducting SV-3N-Sb showed a metallic character. These changes in electronic properties are attributed to charge transfer from absorbent to CH₂O. These findings suggest that the sensitivity of antimonene for CH₂O detection can be tuned with defects.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"1913 - 1923"},"PeriodicalIF":3.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142191531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New parametrization of a Lennard–Jones force field based on Slater-Kirkwood correlation for computing adsorption on MOFs","authors":"Thalles S. Diógenes,&nbsp;Sarah A. Altino,&nbsp;Carla E. Hori,&nbsp;Lucienne L. Romanielo","doi":"10.1007/s10450-024-00535-x","DOIUrl":"10.1007/s10450-024-00535-x","url":null,"abstract":"<div><p>A new set of Lennard–Jones parameters to account the short interactions between atoms of MOFs and of guest molecules is proposed. The Slater‒Kirkwood relationship was used to obtain the LJ parameters for the framework atoms, so the proposed force set of parameters was named the Slater–Kirkwood force field (SKFF). GCMC simulations using SKFF were performed to predict the adsorption of CO₂, CH₄ and linear alkanes on several IRMOFs. The results predicted by SKFF were compared to those obtained by the traditional general force fields used in screening MOFs (UFF and Dreiding). The performance of the proposed SKFF was superior to those of the UFF and Dreiding force fields, without accounting electrostatic contributions. Additionally, the proposed set of parameters was able to accurately predict the adsorption behavior of binary (CO₂–CH₄, CO₂–N₂, CH₄–N₂) and ternary (N₂–CO₂–CH₄) mixtures on IRMOF-1 at 297 K. To evaluate the transferability of SKFF to other MOFs, the adsorption isotherms of CO₂, CH₄ and N₂ on UiO-66, UiO-67, DUT-52, CuBTC, MIL-100(Cr), MIL-47(V), ZIF-8 and ZIF-97 were also predicted. The results presented good agreement with the experimental data.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"1947 - 1969"},"PeriodicalIF":3.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142191527","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Multi-component ionic diffusion and proton adsorption in charged ({{upgamma}})-alumina structures: Dynamic modeling and experimental study","authors":"Rita Fayad,&nbsp;Yu-Yen Ting,&nbsp;Françoise Couenne,&nbsp;Christian Jallut,&nbsp;Aurelie Galfré,&nbsp;Elsa Jolimaitre,&nbsp;Loïc Sorbier,&nbsp;Charles-Philippe Lienemann,&nbsp;Mélaz Tayakout-Fayolle","doi":"10.1007/s10450-024-00530-2","DOIUrl":"10.1007/s10450-024-00530-2","url":null,"abstract":"<div><p><span>(upgamma)</span>-alumina is highly employed as support for hydrotreatment catalysts prepared by impregnation and as adsorbent in water treatment. These applications consist of contacting <span>(upgamma)</span>-alumina with aqueous solutions, leading to the transport of ions inside the alumina pores and their adsorption on the pore surface. These physicochemical phenomena are governed by the <span>(upgamma)</span>-alumina pore surface and the solution characteristics. Predicting the physicochemical phenomena at the liquid/solid interface is crucial to optimize the design of catalysts and of water treatment adsorption processes. However, this is very challenging using conventional analytical techniques. In this work, the diffusion of protons and their counter-ions inside <span>(upgamma)</span>-alumina pores and the adsorption of protons on the pore surface are modeled at unsteady state during contact with acid solutions at different initial pH levels. Diffusion inside pores is represented using a combination of the zero current method and the Poisson-Boltzmann equation, while the proton adsorption is described by the Langmuir adsorption isotherm. Simulations agree well with the results of proton adsorption experiments in a batch system. The model accurately predicts the distribution of species inside the electrostatic double layer at the liquid/solid interface. It also computes the surface charge and the maximal adsorption capacities of different types of hydroxyl sites present on the alumina pore surface; both are very difficult to determine experimentally. This model can serve as a guide for the comprehension of the liquid/solid interface inside <span>(upgamma)</span>-alumina structures and their interaction with aqueous solutions during the initial stages of impregnation.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"1893 - 1912"},"PeriodicalIF":3.0,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142191528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of nanozeolite-Y/chitosan composite based on rice husks for efficient adsorption of methylene blue dye: kinetic and thermodynamic studies","authors":"Amany G. Braish,&nbsp;Asaad F. Hassan,&nbsp;Shimaa A. El-Essawy,&nbsp;Mohsen M.T. El-Tahawy","doi":"10.1007/s10450-024-00527-x","DOIUrl":"10.1007/s10450-024-00527-x","url":null,"abstract":"<div><p>In this work, three solid adsorbents were synthesized, namely, nanozeolite-Y prepared from rice husks ash by a sol-gel method as a green biosource (ZN), chitosan as a cationic biopolymer (CS), and nanozeolite-Y/chitosan composite (CSZ). An eco-friendly composite that consists of chitosan and nanozeolite-Y was used to combine the advantages of nanoparticles with biopolymers two materials to increase the removal % of methylene blue dye. All the synthetized solid adsorbents were investigated using TGA, nitrogen adsorption, SEM, TEM, FTIR, XRD, and zeta potential. The results showed that CSZ particles had a high specific surface area (432.3 m²/g), mesoporosity (with an average pore diameter of 2.59 nm), a smaller TEM particle size (between 28.6 and 60.7 nm), a lot of chemical functional groups, and high thermal stability. CSZ exhibited the maximum adsorption capacity (141.04 mg/g) towards methylene blue. The adsorption nature of methylene blue onto CS and CSZ is endothermic, spontaneous, and a physical adsorption process, while it is exothermic, nonspontaneous, physical adsorption process in the case of ZN, as confirmed by thermodynamic results. Pseudo-second order, Elovich, Dubinin-Radushkevich, Freundlich, Langmuir, Temkin, and adsorption models all fit the MB adsorption well, with correlation coefficients reaching about 0.9997. Nitric acid was found to be the best desorbing agent, with a desorption efficiency of about 99%.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 7","pages":"1643 - 1661"},"PeriodicalIF":3.0,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00527-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142191532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"CO2 adsorption in biochars obtained from soursop (Anonna muricata) seeds by chemical activation with metallic salts","authors":"Jhoan M. Camargo López,&nbsp;José J. Martínez,&nbsp;María H. Brijaldo,&nbsp;Sergio Acevedo","doi":"10.1007/s10450-024-00528-w","DOIUrl":"10.1007/s10450-024-00528-w","url":null,"abstract":"<div><p>Environment remediation is one of the primary goals of sustainable development and anthropogenic activities, and the use of fuels in various industrial processes through combustion has led to an increase in CO₂ as well as big damage to the atmosphere by the greenhouse effect. Biochar has been used for the capture of carbon dioxide due to its high surface area. In this study, we obtained biochar from soursop seeds. The materials were synthesized by pyrolysis of precursor materials and chemical activation with chlorides of Ca and Mg at a concentration of 5% w/v. The effect of the defatting process of the soursop seeds on the obtained carbon was also researched. The absorbed solids were characterized through thermogravimetric analysis, X-ray diffraction, and CO₂ adsorption, followed by infrared spectroscopy, N₂-physisorption, CO₂-physisorption, CO₂, XPS, DRIFTS and TPD of NH₃. The type of activating agent and pretreatment conditions used were more favorable than the defatted process at obtaining carbons with N₂ surface areas between 26 and 220 m²g⁻¹. The biochars were analyzed by CO₂ surface area to describe the microporous framework, and the solid with the best CO₂ surface area was the one with the highest CO₂ adsorption. According to the statistical analyses conducted, the evaluated models Langmuir, Freundlich, and Redlich-Peterson presented good fits to the experimental data. However, the Redlich-Peterson model showed the lowest values for the residual variance, which were of the order of 0.001 or less in all cases based on the CO₂ adsorption isotherms on the studied activated carbons. However, the carbons obtained by defatting showed favorable hydrophilic behavior along with adsorption capacities in the bioremediation process and affinity towards of this GHG.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 7","pages":"1865 - 1880"},"PeriodicalIF":3.0,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00528-w.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142191533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}