Materials Science for Energy Technologies最新文献

{"title":"Facile synthesis and electrochemical performance of bacterial cellulose/reduced graphene oxide/NiCo-layered double hydroxide composite film for self-standing supercapacitor electrode","authors":"A. Muhammad Afdhal Saputra ,&nbsp;Marpongahtun ,&nbsp;Andriayani ,&nbsp;Diana Alemin Barus ,&nbsp;Ronn Goei ,&nbsp;Alfred Tok ,&nbsp;Muhammad Ibadurrahman ,&nbsp;H.T.S Risky Ramadhan ,&nbsp;Muhammad Irvan Hasibuan ,&nbsp;Ton Peijs ,&nbsp;Saharman Gea","doi":"10.1016/j.mset.2024.08.001","DOIUrl":"10.1016/j.mset.2024.08.001","url":null,"abstract":"<div><p>This study employs a cost-efficient method to create a pliable BC/rGO-NiCo-LDH electrode film on a bacterial cellulose base. X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDX) analyses verified the incorporation of reduced graphene oxide (rGO) and nickel–cobalt layered double hydroxide (NiCo-LDH) into the bacterial cellulose structure. The BC/rGO-NiCo-LDH composite material exhibited high-temperature stability and achieved a specific capacitance of 311 F g⁻¹ at a scan rate of 0.1 mV/s, surpassing that of earlier cellulose electrodes. The electrode film showed exceptional mechanical capabilities, displaying flexibility and load resistance without any structural damage. The film’s flexibility and lightweight properties were improved due to the low density of 0.656 g cm⁻³, which is a result of the nanoporous structure and intrinsic low density of rGO and cellulose. A retention ratio of 0.40 for storage modulus at a glass transition temperature of around 90°C demonstrated positive mechanical performance. This cost-effective and uncomplicated synthesis approach produced a BC/rGO-NiCo-LDH electrode with potential. The material possessed favourable mechanical and electrochemical characteristics, making it suitable for wearable electronics.</p></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 66-81"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S258929912400017X/pdfft?md5=fd04eadb0ba29e0223deec7e4f851883&pid=1-s2.0-S258929912400017X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142021480","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}

{"title":"Evaluation of the addition of cement ash to the PVA/TEOS/HCl gel electrolyte on the performance of aluminium air batteries","authors":"Firman Ridwan ,&nbsp;Dandi Agusta ,&nbsp;Muhammad Akbar Husin ,&nbsp;Dahyunir Dahlan","doi":"10.1016/j.mset.2024.07.003","DOIUrl":"10.1016/j.mset.2024.07.003","url":null,"abstract":"<div><p>Cement manufacturing presents substantial environmental challenges due to the volume of waste generated, including cement ash. Therefore, it is crucial to discover novel methods to utilize cement waste effectively. This study aimed to examine the impact of different concentrations of cement ash (1, 1.5, 2, and 2.5 g) on the conductivity of PVA/TEOS/HCl (PTH) gel electrolyte materials. The primary goal was to determine the ideal concentration of cement ash that would yield maximum conductivity. The research findings demonstrated that the PTH2.5CA sample attained the greatest conductivity of 2.78 mS/cm when adding 2.5 g of cement ash. In addition, this material exhibits a capacity of 0.354 mAh, a specific capacity of 0.12826 mAh/g, and a density capacity of 0.11813 mAh/cm². The power and power densities were measured as 6.48 mW/cm² and 25.94 mW, respectively. These findings offer promising prospects for implementing sustainable practices in the industry and highlight the viability of utilizing cement waste as a significant element in battery membrane materials. This technique addresses environmental issues related to cement waste and contributes to advancing a more eco-friendly waste management system.</p></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 24-31"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2589299124000132/pdfft?md5=7730edd5e95b308bd1147aa4fa41f411&pid=1-s2.0-S2589299124000132-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141698958","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}

{"title":"Valorization of plastic waste for interfacial solar evaporation: A sustainable pathway towards clean water generation","authors":"Shahd Sefelnasr ,&nbsp;Maryam Nooman AlMallahi ,&nbsp;Mahmoud Elgendi","doi":"10.1016/j.mset.2025.10.001","DOIUrl":"10.1016/j.mset.2025.10.001","url":null,"abstract":"<div><div>Plastic pollution and water scarcity are urgent global challenges that demand sustainable solutions. Municipal solid waste (MSW), including plastic waste, is a crucial environmental challenge that contributes to global pollution and threatens ecosystems. MSW can be used in various applications beyond disposal, such as energy recovery systems, biogas production, the development of construction materials, and desalination. For instance, in interfacial solar evaporation (ISE), waste plastic efficiently produces water through solar-driven steam generation. Plastic materials possess properties such as low thermal conductivity and hydrophobicity that can enhance water evaporation efficiency. This review evaluates recent advances in plastic upcycling strategies and fabrication techniques for enhancing ISE. ISE systems using plastic garbage bags with direct repurposing reached a water evaporation rate of 8.96 kg⋅m⁻²⋅h⁻¹. Repurposing plastic waste into solar evaporators, transparent solar stills, and insulation materials significantly improves water evaporation efficiency. In addition, the integration of plastic waste in ISE contributes to multiple Sustainable Development Goals (SDGs), including Clean Water and Sanitation (SDG<!--> <!-->6), Responsible Consumption and Production (SDG<!--> <!-->12), and Climate Action (SDG<!--> <!-->13). Furthermore, integrating waste management strategies with innovative water purification technologies enables scholars to assess the potential of waste plastic in advancing ISE for more sustainable water evaporation.</div></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 243-255"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145516495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sustainable upcycling of spent potlining waste into grossular garnet materials for energy-related optoelectronic and ceramic applications","authors":"Muhammad Suliman Khan ,&nbsp;Xiping Chen ,&nbsp;Yanhua Liu","doi":"10.1016/j.mset.2025.11.001","DOIUrl":"10.1016/j.mset.2025.11.001","url":null,"abstract":"<div><div>The valorization of hazardous spent potlining (SPL) waste into functional ceramics remains a formidable challenge due to its thermodynamic inertness and structural heterogeneity. This study presents a novel mechanochemical–thermal synthesis route enabling phase-pure formation of (Ca₃Al₂(SiO₄)₃ grossular (GSR)) garnet directly from SPL, employing Na₂CO₃ and CaCO₃ as mineralizing additives. Post-synthesis calcination at 1200–1300 °C (at 25 °C intervals) for 5  h facilitated complete transformation into a highly ordered cubic Ia-3d garnet phase. Thermogravimetric analysis revealed sequential carbonate decomposition and volatile evolution above 1100 °C, while XRD confirmed sharp reflections characteristic of GSR garnet crystallinity. SEM analysis of the product exhibited dense, polygonal microstructures with minimal porosity and an average grain size of 2.8 µm. Elemental profiling revealed thermally activated incorporation of Ca, Al, and Si, with maximal oxide stabilization (Al₂O₃, CaO, and SiO₂). FTIR spectra showed distinct Si-O stretching (875–1083.5 cm⁻¹) and bending (529.88 cm⁻¹) modes, alongside Ca-O and Al-O lattice vibrations, confirming complete oxide incorporation. Optical spectroscopy indicated a strong UV absorption edge and an indirect bandgap of 4.86 eV, consistent with DFT-predicted 4.59 eV. First-principles calculations verified high thermodynamic stability (E₀ = −34347.433  eV, B₀ = 192.878 GPa, ΔH_f = -5755  kJ/mol) and a lattice parameter of a = 12.16 Å. The material exhibited strong UV absorption (5.6 × 10³ cm⁻¹), dielectric constant (ɛ₁ = 4.8), and refractive index (n = 1.8). This work pioneers a sustainable materials design strategy, merging waste remediation with the creation of optoelectronic garnet materials for next-generation energy-related optoelectronic and ceramic applications.</div></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 256-268"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of CdS/TNTA nanocomposite to improve performance of simultaneous electrocoagulation-photocatalysis process for hydrogen production and ciprofloxacin elimination","authors":"Reno Pratiwi ,&nbsp;Muhammad Ibadurrohman ,&nbsp;Eniya Listiani Dewi ,&nbsp;Ratnawati ,&nbsp;Rike Yudianti ,&nbsp;Saddam Husein ,&nbsp;Slamet","doi":"10.1016/j.mset.2025.01.001","DOIUrl":"10.1016/j.mset.2025.01.001","url":null,"abstract":"<div><div>This study aimed to enhance the effectiveness of the simultaneous combination of electrocoagulation and photocatalysis processes by modifying the configuration of the photocatalyst. A heterojunction mechanism was developed by integrating CdS with a photocatalyst using<!--> <!-->a TiO₂ nanotube array (TNTA) <span><span>[1]</span></span>. This mechanism is designed to enhance photocatalytic efficiency by reducing electron-hole recombination. The successful synthesis of CdS/TNTA nanocomposite was confirmed using various characterization methods, including XRD, HRTEM, FESEM, UV–Vis DRS, PL, transient photocurrent, and XPS. The results showed that CdS/TNTA worked better than TNTA in a single photocatalysis process, achieving improved Ciprofloxacin (CIP) removal (7.9 % to 13.8 %) and hydrogen gas production (0.006 to 0.156 mmol/m²plate). Simultaneously operating electrocoagulation and photocatalysis systems in the respective optimized settings resulted in significant enhancements. Hydrogen gas yield increased by 44 % (from 443 to 636 mmol/m² plate) compared to using only TNTA, while CIP removal improved from 79 % to 83 %. This study demonstrates that the synthesis of CdS/TNTA photocatalysts may be a promising approach to achieving high performance of hydrogen recovery while simultaneously removing CIP from wastewater.</div></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 121-130"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143156393","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}

{"title":"Electrochemical applications of CdO-Co-ZnO nanocomposites, their synthesis and characterization reveal their multifunctional abilities","authors":"N. Rajkamal ,&nbsp;K. Sambathkumar ,&nbsp;K. Parasuraman ,&nbsp;K. Bhuvaneswari ,&nbsp;R. Uthrakumar ,&nbsp;K. Kaviyarasu","doi":"10.1016/j.mset.2024.07.002","DOIUrl":"10.1016/j.mset.2024.07.002","url":null,"abstract":"<div><p>In this study, we investigated the electrochemical catalysis potential of hybrid nanocomposites containing CdO, Co and ZnO nanocomposites, as opposed to Zn-O doped Co nanocomposites, have weaker Coulomb interactions due their ionic bonds. Because CdO and Co form a covalent bond, Co interacts more strongly with O than Zn. In order to reduce nanoparticle crystallinity, oxygen defects improve the interaction between −O and oxygen defects in the lattice. From SEM micrographs, it appears that CdO does not completely change under the influence of dopants. It can be seen from the SEM image that both materials have very tightly packed particles. The Co and CdO dopants in ZnO nanocomposites prevent them from absorbing a large range of visible wavelengths. It is more energy-dense for nanocomposites with 5.28 eV to compare to 5.14 eV nanocomposites. The fact that CdO matrix has a tuneable bandgap is evident since different types of dopants are used in its manufacture. There are at least three distinct absorption modes in Co nanocomposites doped with CdO, around 450, 498, and 676 cm⁻¹. In addition to its absorption from 450 cm⁻¹ and 498 cm⁻¹ vibrational modes, Co-O stretching absorption along the [1<!--> <!-->0<!--> <!-->1] plane has also been observed at 676 cm⁻¹. As a method of studying charge carriers, photoluminescence spectroscopy is usually used. This method can be used to analyze electron-hole pairs (e⁻/h⁺) formed by semiconducting particles. It is in the blue emission range between the luminescence band of 615 nm and the valence band of 635 nm. With increasing cobalt and zinc concentrations, CdO nanomaterials lose their remanent magnetization. CdO has been demonstrated to have significant coercive effects in both pure and additively incorporated solutions regardless of their anisotropic, morphological, porosity, and particle size distribution. Electrochemical impedance spectrum measurements were conducted between 100 kHz and 0.01 Hz. According to the Nyquist plot, purity CdO, CdO doped Co, and CdO doped ZnO nanocomposites show a high frequency resistance to charge transfer. Nanocomposites that contained CdO doped Co &amp; ZnO were exposed to UV light for 120 min to remove the solution. The degradation of MO is virtually nonexistent when no photocatalyst is present, but with a photocatalyst, degradation can reach 92.56 %.</p></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 1-12"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2589299124000120/pdfft?md5=c62ef97e5a210222bcdfce20ec61ed45&pid=1-s2.0-S2589299124000120-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141693506","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}

{"title":"Highly porous activated carbon from betel palm shells as the prospective electrode for high-performance supercapacitors","authors":"Panuwat Torrarit ,&nbsp;Sirilux Poompradub ,&nbsp;Mahshid Mohammadifar ,&nbsp;Prasit Pattananuwat ,&nbsp;Theerthagiri Jayaraman ,&nbsp;Yujeong Jeong ,&nbsp;Narong Chanlek ,&nbsp;Myong Yong Choi ,&nbsp;Jitti Kasemchainan","doi":"10.1016/j.mset.2025.03.001","DOIUrl":"10.1016/j.mset.2025.03.001","url":null,"abstract":"<div><div>This research has investigated the viability of valorizing Areca or Betel palm-shells into activated carbon, to be applied as an electrode active material in supercapacitors. The palm-shells are an agricultural waste from betel-nut production, an important economic crop in several regions around the world. The conversion process mainly involves pulverization, ZnCl₂-activation, and carbonization. The effect of carbonization temperatures – 500, 600, 700, and 800 °C, was studied on the properties of the activated carbon. Microstructural characterizations like BET, Raman, and XPS were carried out. All the activated samples are microporous, have a specific surface area &gt;1,000 m² g⁻¹, and possess an intensity ratio of D-to-G band close to 1. More than 80 % of the atomic concentration of the samples is carbon; the C 1s bonds include C=C or sp², C–C or sp³, C–(O,N), C=O, and O–C=O or π– π*. The activated carbon synthesized at 700 °C shows the most favorable properties for being used as the electrode in supercapacitors. Its electrochemical properties, evaluated by galvanostatic charge–discharge and cyclic voltammetry deliver the maximum specific capacitances of 144.48F·g⁻¹ at 1 A·g⁻¹ and 169.21F·g⁻¹ 20 mV·s⁻¹, respectively. The supercapacitors do perform stably at long-term cycling with the capacitance retention (&gt;98 %) and the coulombic efficiency at almost 100 % over 50,000 cycles. The betel-palm-shell carbon has a very comparable capacitive performance to other biomass-derived carbons with the respective maximum energy and powder densities of 7.63 Wh·kg⁻¹ and 5,849.93 W·kg⁻¹. Converting the betel-palm-shell waste, one of the common agricultural wastes in Asia, Oceania, Africa, or Latin America to activated carbon is a pathway of waste valorization as well as leads to a new business opportunity of producing carbon electrodes for an energy application of supercapacitors. This will further go towards a circular carbon economy, not only reducing the carbon footprint and other pollution caused by currently widely practiced incineration, but also creating a sustainable loop of material utilization.</div></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 143-153"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143865027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unraveling the role of copper intercalation and doping on NiTe2 to enhance electrochemical performances","authors":"Rajkumar Sokkalingam ,&nbsp;Manikandan Krishnan ,&nbsp;K.J. Sankaran ,&nbsp;Arumugam Sonachalam ,&nbsp;Arjun Kumar Bojarajan ,&nbsp;Sambasivam Sangaraju","doi":"10.1016/j.mset.2025.07.004","DOIUrl":"10.1016/j.mset.2025.07.004","url":null,"abstract":"<div><div>Layered Transition Metal Dichalcogenides (LTMDs)<!--> <!-->are now frequently employed as useful materials for catalysis, energy storage, and environmental applications. It is still extremely difficult to create synergistic bimetallic tellurides with great electrochemical performance, particularly in high-performance supercapacitors. Here, the standard self-flux technique is<!--> <!-->used to make high-capacity Cu intercalated and doped NiTe₂. Both compounds feature a <em>P</em>3<em>m</em>1 space group and a CdI₂-type trigonal structure, following the pattern of X-ray powder diffraction (XRPD). The transition electron microscope (TEM) also reveals the periodic arrangement of the crystalline structure. Additionally, the multilayer structures of this chemical are seen by the field emission scanning electron microscope (FESEM). We confirm the elemental composition and oxidation state analysis by using EDX and X-ray photoemission spectroscopy (XPS), respectively. Cu_0.05NiTe₂ and Ni_0.95Cu_0.05Te₂ show specific capacitances of about 212 F/g and 478 F/g at 1 A/g. Ni_0.95Cu_0.05Te₂ shows excellent cyclic stability (99.18 %) and coulombic efficiency (81.58 %) for 5000 cycles, which confirms that the doping of nickel enhances the electrochemical properties.</div></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 200-207"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144829271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Superior polyethylene based total heat exchange membranes made from sealing polyamide separating layers with in situ grown ZIF-8 particles","authors":"Mengyao Chen ,&nbsp;Jiajia Gui ,&nbsp;Huimin Wang ,&nbsp;Jiaju Wang ,&nbsp;Fei Huang ,&nbsp;Lixin Xue","doi":"10.1016/j.mset.2025.06.001","DOIUrl":"10.1016/j.mset.2025.06.001","url":null,"abstract":"<div><div>A cross substrate counter diffusion (CSCD) process between the solutions of Zn(II) solution and 2-methyl imidazole (2-MIM)-ammonia solution (pH = 10) to <em>in situ</em> grow ZIF-8 particles was developed to enhance the performance of polyamide (PA)/polyethylene(PE) based thin film composite (TFC) total heat exchange membranes (THEMs). <em>In situ</em> grown ZIF particles from CSCD processes had effectively blocked CO₂ leakages across the PA separating layer by sealing the defect points, and provided selective water vapor permeating channels and surface area to enhance energy recovery efficiencies. The effects of Zn(II) loading concentration, CSCD reaction time and ligand type on the structure, CO₂ barrier property and heat exchange efficiencies were systematically investigated. Under optimized conditions, sealing with ZIF-8 particles could decrease the CO₂ permeance from 7.5 GPU to 1.15 GPU, at the same time, increase the sensible heat, latent heat and heat exchange efficiencies from 80 %, 53 %, 68 % to 96 %, 73 % and 82 % respectively.</div></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 167-177"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144656035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Selective hydrogenation of 1,3-butadiene to butenes on ceria-supported Pd, Ni and PdNi catalysts: Combined experimental and DFT outlook","authors":"Toyin Shittu ,&nbsp;Aasif A. Dabbawala ,&nbsp;Labeeb Ali ,&nbsp;Abbas Khaleel ,&nbsp;Muhammad Z. Iqbal ,&nbsp;Dalaver H. Anjum ,&nbsp;Kyriaki Polychronopoulou ,&nbsp;Mohammednoor Altarawneh","doi":"10.1016/j.mset.2024.11.001","DOIUrl":"10.1016/j.mset.2024.11.001","url":null,"abstract":"<div><div>The regulation of catalyst activity and selectivity using a reducible support for the industrially relevant hydrogenation of 1,3-butadiene to more valuable butene products was achieved. Supported palladium and nickel–palladium catalysts on ceria were prepared and characterized with hydrogen temperature programmed reduction (H₂-TPR), hydrogen temperature programmed desorption (H₂-TPD), X-ray photoelectron spectroscopy (XPS), high resolution transmission electron microscopy (HR-TEM), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), temperature programmed oxidation (TPO), energy dispersive spectroscopy (EDS), and N₂ adsorption–desorption to examine their chemical and physical properties. Pathways guiding the reaction were determined using the density functional theory (DFT). H₂-TPR confirmed that palladium oxide was reduced, and nickel oxide species strongly interacted with the CeO₂ support. The Ce³⁺ concentration determined by XPS showed that all catalysts surface contained the Ce reduced state. The catalysts showed a similar BET surface area, with 4Pd–Ce presenting the lowest value due to particle aggregation, which was confirmed from the EDS mapping analysis. Butadiene conversion consistently increased with temperature (40 °C–120 °C) until full conversion was reached on all the Pd catalysts while the maximum conversion on the 4Ni-Ce catalyst was 88 % at 120 °C. Product distribution revealed that 4 % Pd content directed the products toward butane when 40 °C was exceeded. Constructed mechanisms by DFT calculations featured low reaction barriers for the involved surface hydrogenation steps, and thus, they accounted for the observed low temperature of the surface hydrogenation activity. Selective formation of 1-butene partially stemmed from its relatively weak binding to Ni sites in reference to Pd sites. The mapped-out mechanisms entailed a higher reaction barrier for the formation of 2-butene, in agreement with the experimental observation pertinent to its formation at higher temperatures when compared with that of 1-butene.</div></div>","PeriodicalId":18283,"journal":{"name":"Materials Science for Energy Technologies","volume":"8 ","pages":"Pages 96-110"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142652258","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}