Adsorption最新文献

{"title":"Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study","authors":"Farag M. A. Altalbawy,&nbsp;Subbulakshmi Ganesan,&nbsp;Mamata Chahar,&nbsp;Junainah Abd Hamid,&nbsp;Manmeet Singh,&nbsp;Safaa Mohammed Ibrahim,&nbsp;Mohammed H. Mahdi,&nbsp;Rouaida Kadhim Aal-hussein,&nbsp;Ihsan Khudhair Jasim,&nbsp;Iman Samir Alalaq,&nbsp;Mohammed Al-Farouni","doi":"10.1007/s10450-024-00555-7","DOIUrl":"10.1007/s10450-024-00555-7","url":null,"abstract":"<div><p>The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe₂ toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe₂ above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe₂ based nanosheets for use in smart sensors of thiol based organic molecules.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142754006","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":"Green composite tea waste and activated carbon from bamboo fiber: structural and optical properties, chemical bonding, and adsorption of lead pb(ii) performance","authors":"Syarifuddin Syarifuddin,&nbsp;Heryanto Heryanto,&nbsp;Nurfina Yudasari,&nbsp;Abdur Rahman Arif,&nbsp;Dahlang Tahir","doi":"10.1007/s10450-024-00558-4","DOIUrl":"10.1007/s10450-024-00558-4","url":null,"abstract":"<div><p>Developing efficient and effective adsorbents for lead (Pb(II)) ions is essential for promoting a sustainable, green environment and clean water. This study investigated a green composite material from tea waste and activated carbon (TW/AC) for Pb(II) ion adsorption. Structural properties, including crystal and amorphous phases, were analyzed using X-ray diffraction (XRD). The chemical bonding of the composite was identified from Fourier-transform infrared (FTIR) spectroscopy spectra, while the adsorption performance for Pb(II) ions was evaluated using atomic absorption spectroscopy (AAS). Optical properties, dielectric function, and phonon vibration before and after the adsorption process were quantitatively assessed from FTIR spectra. The highest adsorption capacity for Pb(II) ions was 167.7 mg/g at pH 7, achieved within 60 min using 80% TW. The adsorption process, supported by the amorphous structure, showed minimal changes in crystallinity, from 89.06 to 86.56%, with slight adjustments in chemical bonding and the distance between two optical phonon modes, Δ(LO-TO), reducing from 89 to 76. These findings suggest that Pb(II) ions are well-integrated into the dangling bonds of the amorphous structure, with pores acting as ion traps. The surface states identified in the TW/AC composite from FTIR spectra—such as -OH, -C = C, C = O, and -CH groups can form covalent bonds with Pb(II) ions, thereby enhancing the adsorption capacity.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00558-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142754334","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 on a water-resist HKUST-1 by incorporation of Graphene Oxide","authors":"Sandra Loera-Serna,&nbsp;Jonathan Cortés-Suárez,&nbsp;Roque Sanchez-Salas,&nbsp;D. Ramírez-Rosales,&nbsp;M. Oliver-Tolentino,&nbsp;Enrique V. Ramos-Fernández","doi":"10.1007/s10450-024-00553-9","DOIUrl":"10.1007/s10450-024-00553-9","url":null,"abstract":"<div><p>This paper aims to improve the aqueous stability and electrochemical activity of HKUST-1 (or Cu₃(BTC)₂, BTC = benzene 1,3,5-tricarboxylate; and HKUST from Hong Kong University of Science and Technology) by the incorporation of Graphene Oxide (GO). The synthesis was carried out in two steps; first, Cu^II ions were pre-adsorbed on the surface of GO, and then the BTC organic linker was added to form the HKUST-1 structure dispersed on GO sheets. Two concentrations of copper were used in the synthesis, 3.57 and 14.27 mmol, to obtain the samples: GO@HKUST-1_low and GO@HKUST-1_high, respectively. N₂ adsorption properties of GO@HKUST-1_high suggest an increase in surface area compared to HKUST-1 up to 1082.0 m²·g⁻¹. In addition, the CO₂ capture of GO@HKUST-1_high increased from 5.34 (HKUST-1) to 6.92 mmol·g⁻¹ at 273 K and 100 kPa. This improvement is associated with the dispersion of the HKUST-1 on the GO sheets achieved through the synthesis strategy used, which also increased the surface area, H₂O adsorption capacity of the composite material, and electrochemical stability. After the H₂O adsorption tests, XRD confirmed that the material was stable under aqueous conditions, showing that the material did not undergo any structural modification.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00553-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142754005","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":"Fabrication and characterization of fenugreek-g-poly(acrylic acid) hydrogel for effective adsorption of crystal violet dye","authors":"Jyotendra Nath,&nbsp;Shashikant Kumar,&nbsp;Vijay Kumar","doi":"10.1007/s10450-024-00568-2","DOIUrl":"10.1007/s10450-024-00568-2","url":null,"abstract":"<div><p>In this study, an FG-g-poly(AA) hydrogel was synthesized by polymerizing acrylic acid onto fenugreek gum (FG) using MBA as a crosslinker and APS as an initiator in a hot air oven. The RSM-CCD model was employed to optimize various parameters, including the amounts of monomer, crosslinker, and initiator. The prepared hydrogel was characterized using FTIR, XRD, FE-SEM, TGA, and BET to confirm its crosslinked network, morphology, thermal stability, and surface charge. The hydrogel’s surface area, pore volume, and pore diameter were determined to be 16.332 m²/g, 0.046 cc/g, and 3.712 nm, respectively. Adsorption studies were conducted under various conditions, with different initial dye concentrations, temperatures, and pH levels. Under optimal conditions, the hydrogel achieved a maximum dye removal capacity of 97.3% for crystal violet (CV) dye within 6 h. The Langmuir isotherm model fitted the data well, and the maximal capacity for CV adsorption was 925.9 mg/g. A negative ΔG value indicates the feasibility and spontaneity of the adsorption process, while a positive ΔH suggests that the adsorption was endothermic. Thus, the synthesized hydrogel is an excellent candidate for eliminating CV dye from wastewater solutions.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142754336","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":"A comparative DFT Investigation of industry affiliated gases on Molybdenum Diboride and Molybdenum Tetraboride for gas sensing application","authors":"Rabia Gilani,&nbsp;Muhammad Isa Khan,&nbsp;N. Bano,&nbsp;Syed Mansoor Ali,&nbsp;Muhammad Kashif Masood,&nbsp;Humaira Shaheen","doi":"10.1007/s10450-024-00562-8","DOIUrl":"10.1007/s10450-024-00562-8","url":null,"abstract":"<div><p>Our research has generated considerable interest in MBenes because of their promising applications in chemistry, physics, and materials science. We specifically investigated the MoB₄ and MoB₂ MBene family materials for gas sensing applications through density functional theory (DFT). These calculations indicate that the MoB₄ structure exhibits a higher adsorption affinity for gases CO, CO₂, NO, NO₂, NH₃, SO, SO₂, and SO₃, while MoB₂ shows limited gas adsorption capacity. The metallic nature of the MoB₄ monolayer, its stable characteristics, and its negative adsorption energy lead to the emergence of novel states in the density of states (DOS). The metallic behavior of the MoB₄ material remains unchanged after the adsorption of gases. The CO₂, CO, NO, NO₂, and SO₃ exhibit chemisorption while NH₃, SO, and SO₂ display physisorption behavior. The gases transferred the charge to the substrate. We analyzed parameters like structural, electronic, adsorption properties, and electron localization function (ELF) concerning adsorbed gases on MoB₄. Significant charge transfers determine the material’s sensitivity to detect and adsorb various gases. ELF diagrams illustrate that all gases showed chemisorption behavior, with computed adsorption energies ranging from − 1.63 to -5.70 eV, and interaction distances observed on the MoB₄ monolayer. MoB₄ excels in detecting NO₂ gas molecules due to its exceptional sensitivity, appropriate recovery time, and remarkable stability. These insights into MoB₄ are expected to drive the discovery of new, highly conductive materials for future gas-sensing applications.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142691888","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":"Equilibrium loadings and adsorption isotherm model parameters estimated from multi-component breakthrough curves","authors":"Somayeh Zarei,&nbsp;Isabel Harriehausen,&nbsp;Ju Weon Lee,&nbsp;Andreas Seidel-Morgenstern","doi":"10.1007/s10450-024-00549-5","DOIUrl":"10.1007/s10450-024-00549-5","url":null,"abstract":"<div><p>Quantitative knowledge of competitive adsorption isotherms is essential for the design and optimization of adsorption based separation processes. Since the experimental determination of these thermodynamic functions is complicated and time consuming, there is a need for fast and easy to apply methods. In particular attractive are methods that evaluate measured breakthrough curves (BTC). Key features of these curves can be predicted with the equilibrium theory, which ignores kinetic effects that cause band broadening. If the adsorption equilibria can be described by the classical competitive Langmuir isotherm model, outlet concentration profiles can be calculated analytically. The paper summarizes and illustrates well-known classical results for <i>N</i>-component systems. The theory is applied to analyze experimentally determined BTC for a ternary mixture fed into an initially fully regenerated column under constant flowrate and under isothermal conditions. It is demonstrated that the retention times and intermediate plateau concentrations, which are observable for example in a single ternary BTC experiment, allow estimating a defined number of characteristic equilibrium loadings. These loadings can be directly used for easy estimation of the parameters of an assumed isotherm model. Various possibilities to use a reduced number of loadings and to include complementary results of standard pulse experiments are described. The isotherms generated from the ternary BTC are successfully validated by results of single component and ternary BTC experiments carried out subsequently. Options to generalize the method to determine isotherm model parameters from measured BTC to initially preloaded columns and to more complex mixtures are finally outlined.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"2295 - 2312"},"PeriodicalIF":3.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00549-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142595963","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":"IAST and GCMC predictions and experimental measurements of gas mixture adsorption on three metal–organic frameworks","authors":"Lukas W. Bingel,&nbsp;Brandon W. S. Bout,&nbsp;Danny Shade,&nbsp;David S. Sholl,&nbsp;Krista S. Walton","doi":"10.1007/s10450-024-00540-0","DOIUrl":"10.1007/s10450-024-00540-0","url":null,"abstract":"","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"2283 - 2294"},"PeriodicalIF":3.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142595964","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 and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight","authors":"Sulagna Ghosh,&nbsp;Palash Nath,&nbsp;Dirtha Sanyal","doi":"10.1007/s10450-024-00551-x","DOIUrl":"10.1007/s10450-024-00551-x","url":null,"abstract":"<div><p>A large surface area, wide band gap, and unique bonding property between Zn and O atoms make the hexagonal ZnO monolayer attractive as a gas sensor. In the present work, the adsorption and evolution of nitrogen (N₂) molecules over a ZnO monolayer have been studied using two different theoretical methods: van der Waals density functional theory (vdW-DFT) and kinetic Monte-Carlo (kMC) simulation. The adsorption and diffusion (hopping over the surface) energy of a N₂ gas molecule has been calculated considering the different sites over the ZnO substrate using the revPBE-vdW functional. Bader charge, electron localization function analysis, density of states and band structure plotting have been used to understand the adsorption mechanism. Lateral repulsive interaction between two N₂ molecules limits the maximum packing number of gas molecules within one hexagonal ring. The output of the vdW-DFT calculation has been fed to the kMC code to predict the rate of adsorption, desorption, and diffusion, along with the overall surface coverage at different temperatures and pressures. Finally, the change in the N₂ adsorption energy has been predicted with the increase of the ZnO layer number.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"2255 - 2265"},"PeriodicalIF":3.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00551-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142596029","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":"Five definitions of adsorption and their relevance to the formulation of dynamic mass balances in gas adsorption columns","authors":"Jarrett S. Turner,&nbsp;Armin D. Ebner,&nbsp;James A. Ritter","doi":"10.1007/s10450-024-00548-6","DOIUrl":"10.1007/s10450-024-00548-6","url":null,"abstract":"<div><p>Numerous dynamic mass balances in the literature that describe the adsorption of gases in a column are written in terms of actual or absolute adsorption, while unwittingly and incorrectly utilizing excess adsorption isotherms. Perhaps this is because the actual and absolute adsorption isotherms cannot be experimentally measured nor predicted without making uncertain assumptions. The objective here was to derive unambiguous relationships between actual, absolute, excess, net and column amounts adsorbed that provide a straightforward understanding of the subtle differences between these quantities and that provide a simple means for incorporating them into dynamic mass balances. For this purpose, the actual, absolute, excess, net and column amounts adsorbed (loadings) were clearly defined, along with various volumes, porosities and densities that exist inside and outside an adsorbent contained in a column with a gaseous adsorbate. These adsorption definitions and quantities were used to derive four interconversion relationships for each type of adsorption in terms of the actual loading. The resulting expressions, based on intensive properties, can be used to relate any adsorption definition to any other adsorption definition. These relationships were also used to derive five dynamic mass balances, one for each type of adsorption. The similarities and differences in the terms between each of these five dynamic mass balances were discussed, along with their applicability to real world problems. In some cases at low pressure where the isotherms do not differ appreciably, it may be approximately correct to use excess or net adsorption isotherms in a dynamic mass balance written in terms of actual or absolute adsorption. However, the extent of the incorrectness is unknown due to mass transfer effects. So, it is recommended to use the dynamic mass balance with its specific type of adsorption, most likely excess adsorption. Then, when certain assumptions are made about the adsorbing and non-adsorbing void fractions, these expressions can be readily used in adsorption process simulation.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"2267 - 2281"},"PeriodicalIF":3.0,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00548-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142596030","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":"Gold and platinum functionalized arsenene for the detection of CH3Cl and CH3Br: first-principles insights","authors":"Muhammad Mushtaq,&nbsp;Zheng Chang,&nbsp;Muhammad Abdul Rauf Khan,&nbsp;Zhang Leilei,&nbsp;Ahmad I. Ayesh,&nbsp;Maitha D. El-Muraikhi,&nbsp;Norah Algethami,&nbsp;Md. Ferdous Rahman,&nbsp;M. Khalid Hossain","doi":"10.1007/s10450-024-00552-w","DOIUrl":"10.1007/s10450-024-00552-w","url":null,"abstract":"<div><p>In this work adsorption of toxic CH₃X (X = Cl, Br) molecules was studied on pristine arsenene (p-As), single metal atom M (M = Au, Pt) doped arsenene (M-As), and AuPt-dimer decorated arsenene (AuPt-As) using first-principles calculations. The stability of M-As systems was determined with formation energy and molecular dynamics simulations. The electronic structure analysis revealed both M-As systems metallic. The adsorption process was analyzed using adsorption energy, adsorption height, charge transfer, change in electronic and magnetic properties, electron localized function (ELF) and work function. The results showed that CH₃X molecules are physically adsorbed on p-As and M-As. However, decorating arsenene with AuPt-dimer significantly improved the adsorption. Both molecules are chemically adsorbed on AuPt-As with adsorption energy of -0.64 and − 0.78 eV, respectively for CH₃Cl and CH₃Br. These findings predict the potential use of noble metal-based dimers decorated arsenene for the detection of toxic CH₃Cl and CH₃Br molecules.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"30 8","pages":"2235 - 2253"},"PeriodicalIF":3.0,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142596007","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}