Adsorption最新文献_第3页

Adsorption of desflurane (C3H2F6O) molecule on the Cr and Cu modified WS2 nanosheets: a DFT study 地氟烷（c3h2f60）分子在Cr和Cu修饰WS2纳米片上的吸附：DFT研究

IF 3 4区工程技术

Adsorption Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00564-6

Farag M. A. Altalbawy, Hana Ihsan Hassan, Suhas Ballal, Mamata Chahar, Nashwan Salah Aldeen Darwish, Suman Saini, G. V. Siva Prasad, Ali Fawzi Al-Hussainy, Majeed M. Abid, Zainab Jamal Hamoodah, Muthna kereem

{"title":"Adsorption of desflurane (C3H2F6O) molecule on the Cr and Cu modified WS2 nanosheets: a DFT study","authors":"Farag M. A. Altalbawy, Hana Ihsan Hassan, Suhas Ballal, Mamata Chahar, Nashwan Salah Aldeen Darwish, Suman Saini, G. V. Siva Prasad, Ali Fawzi Al-Hussainy, Majeed M. Abid, Zainab Jamal Hamoodah, Muthna kereem","doi":"10.1007/s10450-024-00564-6","DOIUrl":"10.1007/s10450-024-00564-6","url":null,"abstract":"<div>This work explores the sensing capabilities of Cr and Cu modified WS2 nanosheets in detecting desflurane (C3H2F6O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C3H2F6O molecule on the pristine and Cr/Cu modified WS2 nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS2 nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS2 considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS2 monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS2 nanostructures are brilliant candidates for sensing C3H2F6O molecules.</div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778508","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}

引用次数: 0

Methane upgrading on pelletised Maxsorb activated carbon by gas-phase simulated moving bed 气相模拟移动床对颗粒状Maxsorb活性炭甲烷的处理研究

IF 3 4区工程技术

Adsorption Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00563-7

Rafael O. M. Dias, Maria J. Regufe, Ana A. Pereira, Alexandre F. P. Ferreira, Alírio E. Rodrigues, Ana M. Ribeiro

{"title":"Methane upgrading on pelletised Maxsorb activated carbon by gas-phase simulated moving bed","authors":"Rafael O. M. Dias, Maria J. Regufe, Ana A. Pereira, Alexandre F. P. Ferreira, Alírio E. Rodrigues, Ana M. Ribeiro","doi":"10.1007/s10450-024-00563-7","DOIUrl":"10.1007/s10450-024-00563-7","url":null,"abstract":"<div>To study the separation of methane and nitrogen mixtures by gas-phase simulated moving bed (SMB), Maxsorb activated carbon was pelletised by extrusion with 10% binder. Both argon and carbon dioxide were used as potential desorbent gases. The effectiveness of the adsorbent was assessed by analysing the adsorption equilibrium data and conducting fixed-bed experiments to determine the single and multicomponent dynamic adsorption behaviour. Pure component N2, CH4, Ar, and CO2 isotherms were measured at three different temperatures, up to 2.5 bar, using a volumetric method. The results show that CO2 exhibits the highest affinity to the solid phase, followed by CH4, N2, and Ar. Single, binary, and ternary fixed-bed experiments were performed, allowing the validation of the proposed mathematical model. Two SMB cycles were designed to separate a CH4/N2 mixture using each desorbent gas. The respective separation regions were drawn. Both processes achieved a high purity level for the methane stream (above 99%) and exhibited high recovery (above 97%). The obtained results were crossed with the previously studied BPL material, and the Maxsorb adsorbent showed better performance overall.</div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00563-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778245","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}

引用次数: 0

One-pot synthesis of zinc titanate nanocomposites with dual adsorption and photocatalytic capabilities for wastewater treatment 一锅法合成具有双吸附光催化性能的钛酸锌纳米复合材料

IF 3 4区工程技术

Adsorption Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00571-7

Derya Kapusuz Yavuz, Omer Eyercioglu, Dima Babi

{"title":"One-pot synthesis of zinc titanate nanocomposites with dual adsorption and photocatalytic capabilities for wastewater treatment","authors":"Derya Kapusuz Yavuz, Omer Eyercioglu, Dima Babi","doi":"10.1007/s10450-024-00571-7","DOIUrl":"10.1007/s10450-024-00571-7","url":null,"abstract":"<div>The efficient elimination of synthetic dyes from industrial wastewaters continues to be a significant environmental issue. This paper describes one-pot synthesis of zinc titanate nanocomposites exhibiting dual adsorption and photocatalytic properties, achieved using precipitation/calcination and solvothermal techniques from a common precursor solution. Methylene blue (MB), a frequently utilized cationic dye, was chosen as the model contaminant. The zinc titanate composites exhibited significant adsorption capabilities; consistently attaining > 4 mg of MB adsorbed per gram of material for all Zn/Ti ratios within the initial 30 min in the absence of UV light exposure. Composites having a Zn/Ti ratio of 0.5 exhibited superior performance, with Z-0.5c attaining the maximum photocatalytic degradation under UV illumination. Phase analysis indicated that calcination resulted in increased crystallinity, which was associated with improved photocatalytic activity, while solvothermally generated samples preserved nanoscale morphologies that facilitated adsorption. The results underscore the efficacy ofzinc titanate nanocomposites as dual-function materials for wastewater treatment, facilitating fast adsorption and prolonged photocatalytic degradation to enhance dye elimination. This study offers significant insights into the optimization of Zn/Ti ratios and synthesis techniques for improved environmental applications.</div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778248","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}

引用次数: 0

Theoretical investigation of the interaction between acrolein (C3H4O) molecule and novel TiAl3-doped MoS2 nanosheets 丙烯醛（C3H4O）分子与新型tial3掺杂MoS2纳米片相互作用的理论研究

IF 3 4区工程技术

Adsorption Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00556-6

Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Soumya V. Menon, Anjan Kumar, Bharti Kumari, Rajni Verma, G. V. Siva Prasad, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ahmed Naser Faisal, Muthna kereem

{"title":"Theoretical investigation of the interaction between acrolein (C3H4O) molecule and novel TiAl3-doped MoS2 nanosheets","authors":"Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Soumya V. Menon, Anjan Kumar, Bharti Kumari, Rajni Verma, G. V. Siva Prasad, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ahmed Naser Faisal, Muthna kereem","doi":"10.1007/s10450-024-00556-6","DOIUrl":"10.1007/s10450-024-00556-6","url":null,"abstract":"<div>In the present study, the capability of Al, Si, P doped and novel TiAl3 decorated MoS2 nanosheet for sensing and adsorption of the acrolein molecule has been scrutinized through the periodic density functional theory. The changes in the energy gap after trapping acrolein molecule can be regarded as a positive factor for analyzing the electrical response of the sensor material. The adsorption energies on the doped MoS2 nanosheets are higher than those on the pure nanosheets, indicating the principal influence of doping on the adsorption efficiency of substrate. Among the Al, Si and P doped MoS2 systems, the highest value of adsorption energy (-0.92 eV) was observed for the Si-doped nanosheet. Also, the TiAl3 decorated MoS2 nanosheet exhibits a very strong adsorption effect on the acrolein molecule with considerable energy of -3.76 eV. The charge density differences for the interaction of acrolein with doped MoS2 substrates were analyzed to search for the changes occurred at the adsorption region. Based on the obtained results, we can propose the TiAl3 decorated MoS2 substrates as potential sensors of acrolein molecules.</div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778249","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}

引用次数: 0

Adsorptive removal of 2,4-dichlorophenol from aqueous solution using micronized oil shale 油页岩微粉吸附去除水中2,4-二氯苯酚

IF 3 4区工程技术

Adsorption Pub Date : 2024-12-04 DOI: 10.1007/s10450-024-00570-8

Renáta Rauch, Éva Lukács, Miklós Molnár

{"title":"Adsorptive removal of 2,4-dichlorophenol from aqueous solution using micronized oil shale","authors":"Renáta Rauch, Éva Lukács, Miklós Molnár","doi":"10.1007/s10450-024-00570-8","DOIUrl":"10.1007/s10450-024-00570-8","url":null,"abstract":"<div>This study investigated the utilization of a unique oil shale as a sorbent for the removal of 2,4-dichlorophenol (2,4-DCP) from aqueous solutions. The influence of various process parameters, including the contact time, sorbent/liquid ratio, pH, and temperature, on the sorption process was evaluated. The results indicated the near-complete sorption of 2,4-DCP within 24 h. Favorable sorption was observed either at a sorbent/liquid ratio of 1:10, at elevated temperatures (40 °C), or at lower pH values (pH = 5) within the examined range. The maximum adsorption capacity at 40 °C has the potential to reach up to 20.0 µmol/g. Langmuir, Freundlich, and Sips isotherms were applied to the experimental data, but the Sips isotherm provided a superior fit, suggesting a heterogeneous sorption. Kinetic studies revealed a two-stage process: intraparticle diffusion dominated the initial stage, whereas other rate-limiting mechanisms may have contributed to the second stage. The first- and second-order kinetic models suggested a combined mechanism. According to the thermodynaic study, the adsorption process was spontaneous and exothermic, as indicated by the negative Gibbs free energy change and enthalpy change, which suggest that physisorption predominated. These findings demonstrate the potential of the investigated oil shale as an unconventional and cost-effective sorbent, potentially serving as a substitute for activated carbon in 2,4-DCP removal.<h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-024-00570-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778250","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}

引用次数: 0

Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study 环和非环硫醇分子在原始和au修饰的MoTe2纳米片上的吸附：理论DFT研究

IF 3 4区工程技术

Adsorption Pub Date : 2024-11-30 DOI: 10.1007/s10450-024-00555-7

Farag M. A. Altalbawy, Subbulakshmi Ganesan, Mamata Chahar, Junainah Abd Hamid, Manmeet Singh, Safaa Mohammed Ibrahim, Mohammed H. Mahdi, Rouaida Kadhim Aal-hussein, Ihsan Khudhair Jasim, Iman Samir Alalaq, Mohammed Al-Farouni

{"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, Subbulakshmi Ganesan, Mamata Chahar, Junainah Abd Hamid, Manmeet Singh, Safaa Mohammed Ibrahim, Mohammed H. Mahdi, Rouaida Kadhim Aal-hussein, Ihsan Khudhair Jasim, Iman Samir Alalaq, Mohammed Al-Farouni","doi":"10.1007/s10450-024-00555-7","DOIUrl":"10.1007/s10450-024-00555-7","url":null,"abstract":"<div>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.</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}

引用次数: 0

Green composite tea waste and activated carbon from bamboo fiber: structural and optical properties, chemical bonding, and adsorption of lead pb(ii) performance 绿色复合茶叶废料和竹纤维活性炭：结构和光学性质，化学键合，以及铅pb（ii）的吸附性能

IF 3 4区工程技术

Adsorption Pub Date : 2024-11-30 DOI: 10.1007/s10450-024-00558-4

Syarifuddin Syarifuddin, Heryanto Heryanto, Nurfina Yudasari, Abdur Rahman Arif, Dahlang Tahir

{"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, Heryanto Heryanto, Nurfina Yudasari, Abdur Rahman Arif, Dahlang Tahir","doi":"10.1007/s10450-024-00558-4","DOIUrl":"10.1007/s10450-024-00558-4","url":null,"abstract":"<div>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.</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}

引用次数: 0

CO2 adsorption on a water-resist HKUST-1 by incorporation of Graphene Oxide 氧化石墨烯在抗水剂HKUST-1上吸附二氧化碳

IF 3 4区工程技术

Adsorption Pub Date : 2024-11-30 DOI: 10.1007/s10450-024-00553-9

Sandra Loera-Serna, Jonathan Cortés-Suárez, Roque Sanchez-Salas, D. Ramírez-Rosales, M. Oliver-Tolentino, Enrique V. Ramos-Fernández

{"title":"CO2 adsorption on a water-resist HKUST-1 by incorporation of Graphene Oxide","authors":"Sandra Loera-Serna, Jonathan Cortés-Suárez, Roque Sanchez-Salas, D. Ramírez-Rosales, M. Oliver-Tolentino, Enrique V. Ramos-Fernández","doi":"10.1007/s10450-024-00553-9","DOIUrl":"10.1007/s10450-024-00553-9","url":null,"abstract":"<div>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, CuII 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-1low and GO@HKUST-1high, respectively. N2 adsorption properties of GO@HKUST-1high 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-1high 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.</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}

引用次数: 0

Fabrication and characterization of fenugreek-g-poly(acrylic acid) hydrogel for effective adsorption of crystal violet dye 胡芦巴-g-聚丙烯酸水凝胶的制备及表征

IF 3 4区工程技术

Adsorption Pub Date : 2024-11-30 DOI: 10.1007/s10450-024-00568-2

Jyotendra Nath, Shashikant Kumar, Vijay Kumar

{"title":"Fabrication and characterization of fenugreek-g-poly(acrylic acid) hydrogel for effective adsorption of crystal violet dye","authors":"Jyotendra Nath, Shashikant Kumar, Vijay Kumar","doi":"10.1007/s10450-024-00568-2","DOIUrl":"10.1007/s10450-024-00568-2","url":null,"abstract":"<div>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.</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}

引用次数: 0

A comparative DFT Investigation of industry affiliated gases on Molybdenum Diboride and Molybdenum Tetraboride for gas sensing application 用于气体传感的二硼化钼和四硼化钼工业附属气体的 DFT 比较研究

IF 3 4区工程技术

Adsorption Pub Date : 2024-11-22 DOI: 10.1007/s10450-024-00562-8

Rabia Gilani, Muhammad Isa Khan, N. Bano, Syed Mansoor Ali, Muhammad Kashif Masood, Humaira Shaheen

{"title":"A comparative DFT Investigation of industry affiliated gases on Molybdenum Diboride and Molybdenum Tetraboride for gas sensing application","authors":"Rabia Gilani, Muhammad Isa Khan, N. Bano, Syed Mansoor Ali, Muhammad Kashif Masood, Humaira Shaheen","doi":"10.1007/s10450-024-00562-8","DOIUrl":"10.1007/s10450-024-00562-8","url":null,"abstract":"<div>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.</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}

引用次数: 0