Applied Surface Science Advances最新文献

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Biocompatibility and drug release kinetics of TiNbZrSn femtosecond laser-induced superhydrophilic structures TiNbZrSn 飞秒激光诱导的超亲水性结构的生物相容性和药物释放动力学
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-27 DOI: 10.1016/j.apsadv.2024.100665
Tahir Nawaz , Vinod Paul , Sidrah Younus , Shahbaz Ahmad , Mehmet Egilmez , Wael Abuzaid , Ganjaboy Boltaev , Noor Akbar , Mustafa Khamis , Ghaleb A. Husseini , Ali S. Alnaser
{"title":"Biocompatibility and drug release kinetics of TiNbZrSn femtosecond laser-induced superhydrophilic structures","authors":"Tahir Nawaz ,&nbsp;Vinod Paul ,&nbsp;Sidrah Younus ,&nbsp;Shahbaz Ahmad ,&nbsp;Mehmet Egilmez ,&nbsp;Wael Abuzaid ,&nbsp;Ganjaboy Boltaev ,&nbsp;Noor Akbar ,&nbsp;Mustafa Khamis ,&nbsp;Ghaleb A. Husseini ,&nbsp;Ali S. Alnaser","doi":"10.1016/j.apsadv.2024.100665","DOIUrl":"10.1016/j.apsadv.2024.100665","url":null,"abstract":"<div><div>As load-bearing components, metallic implants are frequently used for orthopedic prostheses due to their superiority over conventional ceramic and polymeric biomaterials. Metal-based orthopedic implants have been subjected to various fabrication and treatment methods to enhance their biological activities at the host site. Modifying the structure, improving the hydrophilicity, and developing controlled-release drug delivery systems can improve cellular adhesion, proliferation, osseointegration, and differentiation. Ultrafast lasers have recently attracted interest in surface engineering. Laser surface structuring permits the alteration of sample topography, the chemical makeup of the surface, and the material physical properties. This study presents the surface modification of a TiNbZrSn shape memory alloy using a femtosecond laser to produce laser-induced periodic structures with better drug release than that of a pristine sample. We also present the in vitro cell viability and biocompatibility of the alloy system. All samples structured with femtosecond laser exhibited superhydrophilic nature with 0° contact angle. In addition, the laser structured surfaces showed cell viability above 80 % and minimal cytotoxicity towards human keratinocytes. Moreover, a well-defined hydroxyapatite layer developed on the laser structured surface. In general, the laser structuring process and the induced changes on the surface in terms of roughness and oxide formation result in slower drug release (up to 10 %) compared to pristine specimens.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100665"},"PeriodicalIF":7.5,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142723451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
3D-network polymer supported bimetallic γ-Fe2O3/Cu nanoparticles: As a new magnetic nanocomposite for the synthesis of new series functionalized benzodiazepines 三维网络聚合物支撑的双金属 γ-Fe2O3/Cu 纳米颗粒:作为合成新系列功能化苯并二氮杂卓的新型磁性纳米复合材料
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-25 DOI: 10.1016/j.apsadv.2024.100656
Setareh Moradi, Roya Mozafari, Mohammad Ghadermazi
{"title":"3D-network polymer supported bimetallic γ-Fe2O3/Cu nanoparticles: As a new magnetic nanocomposite for the synthesis of new series functionalized benzodiazepines","authors":"Setareh Moradi,&nbsp;Roya Mozafari,&nbsp;Mohammad Ghadermazi","doi":"10.1016/j.apsadv.2024.100656","DOIUrl":"10.1016/j.apsadv.2024.100656","url":null,"abstract":"<div><div>In this work, a novel procedure for the synthesis of magnetic porous polymer of γ-Fe<sub>2</sub>O<sub>3</sub> by the immobilization of copper (CuSO<sub>4</sub>4H<sub>2</sub>O) coated with pyridine-2,6-di carbonyl-bis(thiourea) as a cross-linker was accomplished in order to fabricate three dimensional. The heterogeneous nanocatalystγ-Fe<sub>2</sub>O<sub>3</sub>-Cu@Calix/pyridine-2,6-dicarbonyl-bis(thiourea)was characterized by Transmission electron microscopies (TEM), Field emission scanning electron microscopy (SEM), Energy-dispersive X-ray spectrometer (EDS), Fourier transform infrared spectroscopy (FT-IR), Powder X-raydiffraction (XRD), Vibrating-sample magnetometer (VSM), Thermal gravimetric analysis (TGA), Atomic Force Microscopy (AFM),Inductively coupled Plasma (ICP) and Nitrogen adsorption desorption isotherm (BET)techniques and was used for the synthesis of 2,4 disubstituted-1, 5-benzodiazepine through the reaction of various substituted α-epoxyketones with o-phenylenediamine under green conditions. Advantages of this protocol include the clean reaction conditions, short reaction times, simple work-up, catalyst recyclability, environmental friendliness, suppression of side products, and stability during the reaction process.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100656"},"PeriodicalIF":7.5,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142699804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Interface dipole evolution from the hybrid coupling between nitrogen-doped carbon quantum dots and polyethylenimine featuring the electron transport thin layer at Al/Si interfaces 掺氮碳量子点与聚乙烯亚胺之间的混合耦合产生的界面偶极子演化,其特点是铝/硅界面上的电子传输薄层
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-25 DOI: 10.1016/j.apsadv.2024.100666
Sasimontra Timjan , Ta-Cheng Wei , Kuan-Han Lin , Yi-Ting Li , Po-Hsuan Hsiao , Chia-Yun Chen
{"title":"Interface dipole evolution from the hybrid coupling between nitrogen-doped carbon quantum dots and polyethylenimine featuring the electron transport thin layer at Al/Si interfaces","authors":"Sasimontra Timjan ,&nbsp;Ta-Cheng Wei ,&nbsp;Kuan-Han Lin ,&nbsp;Yi-Ting Li ,&nbsp;Po-Hsuan Hsiao ,&nbsp;Chia-Yun Chen","doi":"10.1016/j.apsadv.2024.100666","DOIUrl":"10.1016/j.apsadv.2024.100666","url":null,"abstract":"<div><div>The assessment of electron transport layer (ETL) for rear-contact engineering of silicon (Si) based optoelectronics has been considered as one of the critical challenges that leverage the performance improvement and device reliability. In this work, the hybrid design of ETL, obtained from the solution-processed nitrogen-doped carbon quantum dots (NCQDs) incorporated with organic polyethylenimine (PEI) demonstrates the feasible contact characteristics for the modification of Si/Al contacts, which greatly facilitates the transport and collection of photoexcited electrons in the Si-based optoelectronics. The aspects of microstructures, functional groups, chemical features, interfacial characteristics and band structures of NCQD/PEI are explicated, visualizing that the evolution of interface dipoles mediated by the overall outcome of physisorption and chemisorption effects, modifies the surface potential difference and results in the explicit reduction of the Al work function from 4.3 eV for pristine Al to 3.23 eV based on the optimized constitutional design (0.10 % NCQD in PEI). These findings are practically employed on the Si-based hybrid solar cells at Si/Al interfaces, fulfilling the conversion-efficiency improvement by 30.9 % compared with reference cells without ETL employment, which are experimentally interpreted by the efficient electron transport across the Si/Al heterojunction and charge collection.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100666"},"PeriodicalIF":7.5,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142699805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
PLLA honeycombs activated by plasma and high-energy excimer laser for stem cell support 等离子体和高能准分子激光激活的聚乳酸蜂窝用于干细胞支持
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-23 DOI: 10.1016/j.apsadv.2024.100662
P. Slepička , N. Slepičková Kasálková , J. Musílková , L. Bačáková , B. Frýdlová , P. Sajdl , Z. Kolská , E. Rebollar , V. Švorčík
{"title":"PLLA honeycombs activated by plasma and high-energy excimer laser for stem cell support","authors":"P. Slepička ,&nbsp;N. Slepičková Kasálková ,&nbsp;J. Musílková ,&nbsp;L. Bačáková ,&nbsp;B. Frýdlová ,&nbsp;P. Sajdl ,&nbsp;Z. Kolská ,&nbsp;E. Rebollar ,&nbsp;V. Švorčík","doi":"10.1016/j.apsadv.2024.100662","DOIUrl":"10.1016/j.apsadv.2024.100662","url":null,"abstract":"<div><div>In this study, we constructed and activated honeycomb structures on perfluorinated substrates subjected to KrF laser treatment (wavelength 248 nm). We selected the biopolymer poly L-lactic acid (PLLA) as the honeycomb material, which was dissolved in a mixture of chloroform/methanol. A micropattern of a plasma-treated perfluorethyleneperopylene (FEP) substrate was prepared by improved phase separation during dip-coating. The PLLA micropattern was subsequently treated with an excimer laser with a laser fluence of 10 mJ.cm<sup>-2</sup> and with a different number of laser pulses. Alternatively, plasma exposure can be used as a secondary treatment. The surface morphologies of the pristine and laser-treated PLLA patterns were studied using atomic force and scanning electron microscopy. The surface chemistry was analyzed using energy-dispersive spectroscopy and X-ray photoelectron spectroscopy. In addition, the metabolic activity of adipose stem cells was evaluated using the MTS test, and cell numbers in selected samples were determined. The morphology of cells growing in the honeycomb-like pattern was studied in detail using fluorescence microscopy. In all, we used a combination of honeycomb pattern (HCP) laser treatment and plasma treatment to construct an optimal scaffold for adipose stem cell culture.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"25 ","pages":"Article 100662"},"PeriodicalIF":7.5,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142699803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Steering catalytic property and reactivity of Ni/SiO2 by functionalized silica for dry reforming of methane 用功能化二氧化硅引导 Ni/SiO2 的催化特性和反应活性,用于甲烷干法转化
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-21 DOI: 10.1016/j.apsadv.2024.100663
Haehyun Min , Ye Jin Ji , Do Yeong Kim , Yangguen Ju , Chang Geun Yoo , Young Jin Kim , Sung Bong Kang
{"title":"Steering catalytic property and reactivity of Ni/SiO2 by functionalized silica for dry reforming of methane","authors":"Haehyun Min ,&nbsp;Ye Jin Ji ,&nbsp;Do Yeong Kim ,&nbsp;Yangguen Ju ,&nbsp;Chang Geun Yoo ,&nbsp;Young Jin Kim ,&nbsp;Sung Bong Kang","doi":"10.1016/j.apsadv.2024.100663","DOIUrl":"10.1016/j.apsadv.2024.100663","url":null,"abstract":"<div><div>The dry reforming of methane (DRM) is a promising catalytic reaction for converting greenhouse gases (CH<sub>4</sub> and CO<sub>2</sub>) into valuable syngas. Despite the advantages of silica as a catalyst support, its inert nature limits its application in DRM due to reduced binding affinity with nickel. Here, we developed Ni-impregnated silica catalysts exhibiting a bimodal pore system in which silica supports were synthesized by tuning the ratio of aminopropyl triethoxysilane (APTES) and tetraethyl orthosilicate (TEOS). The Ni/silica catalyst prepared by the intermediate concentration of APTES exhibited a unique combination of acidic and basic properties, enhancing DRM activity and catalytic durability. The catalysts displayed a favorable nickel size distribution, with smaller Ni particles in intermediate ratio silica, overcoming the limitations of conventional silica-based catalysts. Our findings demonstrate the suitable catalytic characteristics of Ni/synthesized-SiO<sub>2</sub> for the dry reforming of methane.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100663"},"PeriodicalIF":7.5,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Submicron periodic structures in metal oxide coating via laser ablation and thermal oxidation 通过激光烧蚀和热氧化在金属氧化物涂层中形成亚微米周期性结构
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-20 DOI: 10.1016/j.apsadv.2024.100660
Julianija Nikitina , Simonas Indrišiūnas , Tomas Tolenis , Mindaugas Andrulevicius , Lina Grineviciute
{"title":"Submicron periodic structures in metal oxide coating via laser ablation and thermal oxidation","authors":"Julianija Nikitina ,&nbsp;Simonas Indrišiūnas ,&nbsp;Tomas Tolenis ,&nbsp;Mindaugas Andrulevicius ,&nbsp;Lina Grineviciute","doi":"10.1016/j.apsadv.2024.100660","DOIUrl":"10.1016/j.apsadv.2024.100660","url":null,"abstract":"<div><div>Nano- and micro-structuring of transparent glass for IR or visible spectrum applications is challenging due to low yield and slow processes, especially while maintaining high surface quality. The method proposed in this work involves the structuring and subsequent thermal oxidation of a thin metallic layer on a glass substrate. Annealing of the structured metal layer produces a transparent fully inorganic oxide surface with periodic patterns, avoiding the subtleties of glass structuring. A new method for the formation of sub-micrometer non-absorbing gratings with 750 nm periodicity is presented by direct laser interference patterning (DLIP) of thin tantalum layers on fused silica substrates followed by thermal oxidation by annealing. This method aims to improve the field of laser optics by providing a scalable and efficient method for the creation of precise metal-oxide photonic structures.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100660"},"PeriodicalIF":7.5,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study of thermal annealing on gallium oxide heteroepitaxial layers grown on SiC for vertical Schottky barrier diodes applications 用于垂直肖特基势垒二极管应用的碳化硅上生长的氧化镓异质外延层的热退火研究
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-18 DOI: 10.1016/j.apsadv.2024.100661
Chai-Wei Ku , Sheng-Ti Chung , Fu-Gow Tarntair , Ching-Lien Hsiao , Ray-Hua Horng
{"title":"Study of thermal annealing on gallium oxide heteroepitaxial layers grown on SiC for vertical Schottky barrier diodes applications","authors":"Chai-Wei Ku ,&nbsp;Sheng-Ti Chung ,&nbsp;Fu-Gow Tarntair ,&nbsp;Ching-Lien Hsiao ,&nbsp;Ray-Hua Horng","doi":"10.1016/j.apsadv.2024.100661","DOIUrl":"10.1016/j.apsadv.2024.100661","url":null,"abstract":"<div><div>This study successfully grew ꞵ-Ga<sub>2</sub>O<sub>3</sub> epitaxial films on silicon carbide substrates by metalorganic chemical vapor deposition and fabricated vertical Schottky barrier diodes (SBDs), which were annealed in a high temperature furnace. The high surface roughness and oxygen vacancies of the unannealed device caused a large leakage current, thus three different annealing durations were used to repair the surface oxygen vacancies in an O<sub>2</sub>:N<sub>2</sub>=1:4 gas environment. The results showed that a 5-minute thermal annealing process was the most effective in repairing surface oxygen vacancies. According to the X-ray photoelectron spectroscopy spectra of the O 1 s core levels in Ga<sub>2</sub>O<sub>3</sub> epilayers, the proportion of oxygen vacancies decreased from 56.56 % to 49.71 %. Additionally, the leakage current density was decreased from 10<sup>−3</sup> to 10<sup>−5</sup> A/cm<sup>2</sup> and the surface roughness decreases to 32.6 nm due to stress release. Furthermore, the barrier heights (φ<sub>b</sub>) of the SBDs without annealing, and after annealed for 5, 20, and 40 min were measured at 0.911, 1.229, 1.090, and 1.115 eV, respectively. It was observed that the SBD fabricated on the epilayer annealed for 5 min exhibited the lowest leakage current (approximately 2 × 10⁻⁵ A/cm²) and the highest breakdown voltage, measuring around 132 V.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100661"},"PeriodicalIF":7.5,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142698173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Eliminating surface charging in X-ray photoelectron spectroscopy of insulators for reliable bonding assignments 消除绝缘体 X 射线光电子能谱中的表面电荷,实现可靠的键合分配
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-15 DOI: 10.1016/j.apsadv.2024.100659
Grzegorz Greczynski, Jun Lu, Vladyslav Rogoz, Lars Hultman
{"title":"Eliminating surface charging in X-ray photoelectron spectroscopy of insulators for reliable bonding assignments","authors":"Grzegorz Greczynski,&nbsp;Jun Lu,&nbsp;Vladyslav Rogoz,&nbsp;Lars Hultman","doi":"10.1016/j.apsadv.2024.100659","DOIUrl":"10.1016/j.apsadv.2024.100659","url":null,"abstract":"<div><div>Sample charging during X-ray photoelectron spectroscopy analyses of electrically insulating samples is a widely recognized challenge of this essential technique. If the electron loss caused by the photoelectric effect is not compensated due to specimens’ poor electrical conductivity, the positive charge building up in the surface region results in an uncontrolled shift of detected core level peaks to higher binding energy (BE). This seriously complicates chemical bonding assignment, which is based on measured peak positions, and accounts for a large spread in reported core level BE values. Here, we show that peaks from several industry-relevant oxides, serving as model insulators, typically displaced by several eV due to charging, shift back to positions characteristic of electrically-neutral samples following <em>ex-situ</em> capping with a few nm thick metallic layer with low affinity to oxygen. The effect is present only if the capping layers contain sufficiently large non-oxidized volume that provides long-range conduction paths to grounded Cu clamps, while being thin enough to allow for recording high quality spectra from the underlying insulators. The versatility of the charging elimination is demonstrated for different oxides/cap combinations, air exposure times, and sample types (including thin film and bulk specimens).</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100659"},"PeriodicalIF":7.5,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preface - Hot Topics in Surface Science: Z/S-scheme heterojunctions for photocatalytic applications 序言 - 表面科学热点话题:用于光催化应用的 Z/S 型异质结
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-15 DOI: 10.1016/j.apsadv.2024.100658
Akbar Mohammad , Mohamed Bouodina , S. Girish Kumar
{"title":"Preface - Hot Topics in Surface Science: Z/S-scheme heterojunctions for photocatalytic applications","authors":"Akbar Mohammad ,&nbsp;Mohamed Bouodina ,&nbsp;S. Girish Kumar","doi":"10.1016/j.apsadv.2024.100658","DOIUrl":"10.1016/j.apsadv.2024.100658","url":null,"abstract":"","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100658"},"PeriodicalIF":7.5,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study 甘油酸钙作为生物柴油合成过程中的活性物质的形成。DFT 研究
IF 7.5
Applied Surface Science Advances Pub Date : 2024-11-11 DOI: 10.1016/j.apsadv.2024.100657
A․J․González Fá , P. Bechthold , A. Juan , J.M. Marchetti
{"title":"The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study","authors":"A․J․González Fá ,&nbsp;P. Bechthold ,&nbsp;A. Juan ,&nbsp;J.M. Marchetti","doi":"10.1016/j.apsadv.2024.100657","DOIUrl":"10.1016/j.apsadv.2024.100657","url":null,"abstract":"<div><div>Numerous studies have reported that the addition of glycerol at the onset of an oil transesterification reaction with methanol, catalyzed by CaO, significantly accelerates the reaction. The role of glycerol, which is also a reaction product, is not yet fully understood. The formation of glycerolate structures, in both solid and polymeric forms, has been proposed to actively contribute to the reaction rate. In previous works, we have simulated the formation of incipient OH and ethoxide species on the CaO during ethanol adsorption, and bidentate species between formic acid and the surface. In the present work we have investigated, using DFT-based simulations, the possible initial stages in the formation of glycerolate on CaO (001) surfaces. Our results indicate the bonding of two OHs from glycerol with the surface. We also detected the possible rupture of these OHs by a strong decrease in the bonding order (BO), up to 75%. At the same time, the formation of O<sub>glycerol</sub>―Ca bonds and the decrease in the BO of the surface Ca―O bonds of up to 61% are detected. A charge transfer from the surface to the molecule is also observed. Additionally, a detailed analysis of the changes in the geometry and electronic structure of the glycerol and the surface before and after adsorption is conducted.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":"24 ","pages":"Article 100657"},"PeriodicalIF":7.5,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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