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A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CH2Cl2 Dilute Solution. 基于密度泛函理论的pH和氧化还原驱动的三稳定[2]轮烷在CH2Cl2稀释溶液中的研究。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.70207
Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti
{"title":"A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CH<sub>2</sub>Cl<sub>2</sub> Dilute Solution.","authors":"Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti","doi":"10.1002/open.70207","DOIUrl":"https://doi.org/10.1002/open.70207","url":null,"abstract":"<p><p>A recently synthesized pH- and redox-driven tristable [2]rotaxane in dichloromethane solution (Angew. Chem. 2025, 64, e202414609) has been investigated within the framework of the Density Functional Theory DFT) in a polarizable and dielectric media via self-consistent reaction field method. Optimized molecular species are subsequently analyzed by combining converged wavefunctions with Quantum Theory of Atoms in Molecules (QTAIM) and the Independent Gradient Model based on Hirshfeld partition (IGMH) algorithms to characterize the nature of the chemical interactions modulating the preferential position of a 24-crown-8 (DB24C8) macrocycle over a responsive molecular thread containing three potential recognition moieties: an ammonium (AmH<sup>+</sup>), a bipyridinium (Bpy<sup>2+</sup>), and a triazolium (Trz<sup>+</sup>) moiety. Interestingly, the herein proposed computational investigation, while supporting the spectroscopically observed (<sup>1</sup>H NMR, 500 MHz, 298K) stable species under different equilibrium conditions, also sheds some light on the nature of the chemical interactions finely modulating the selective complexation pathways and the emerging shaping in dichloromethane.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e70207"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13105323/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sterically Controlled Interfacial Charge-Transfer Mechanisms in Unsymmetrical Squaraine Dyes for Suppressed Aggregation and Enhanced Performance in High-Efficiency Dye-Sensitized Solar Cells. 非对称方碱染料的空间控制界面电荷转移机制抑制聚集和提高高效染料敏化太阳能电池的性能。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.70199
Abdullah N Alotaibi, Sultan A Al-Horaibi, Yaaser Q Almulaiky, Ali Arabie
{"title":"Sterically Controlled Interfacial Charge-Transfer Mechanisms in Unsymmetrical Squaraine Dyes for Suppressed Aggregation and Enhanced Performance in High-Efficiency Dye-Sensitized Solar Cells.","authors":"Abdullah N Alotaibi, Sultan A Al-Horaibi, Yaaser Q Almulaiky, Ali Arabie","doi":"10.1002/open.70199","DOIUrl":"10.1002/open.70199","url":null,"abstract":"<p><p>Steric regulation at the dye/semiconductor interface critically governs charge recombination and interfacial energetics in dye-sensitized solar cells (DSSCs) but remains poorly defined for unsymmetrical squaraine sensitizers. Here, two π-extended unsymmetrical squaraine dyes (AQ1 and AQ2) are designed to clarify how alkyl-chain-induced steric modulation influences aggregation, surface packing, and intramolecular charge-transfer (ICT) dynamics. Both dyes show strong visible-near-infrared absorption and suitable the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) alignment for electron injection into TiO<sub>2</sub>. In AQ2, branched alkyl substituents provide enhanced steric shielding at the TiO<sub>2</sub> interface, suppressing aggregation, modifying interfacial dipoles, and increasing R<sub>rec</sub>. Importantly, efficiency gains arise mainly from steric control of interfacial energetics and recombination kinetics rather than aggregation suppression alone. Consequently, AQ2-based DSSCs deliver 7.41% power conversion efficiency with higher R<sub>rec</sub> = 11.64 Ω and longer electron lifetime (τ = 8.58 ms) than AQ1, despite lower dye loading. Electrochemical impedance spectroscopy (EIS) and density functional theory (DFT) corroborate suppressed back-electron transfer.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e70199"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13096587/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147728571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Azobenzene-Functionalized Ionic Liquids: Light-Responsive Surfactants With Catalytic Potential. 偶氮苯功能化离子液体:具有催化电位的光响应表面活性剂。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.70203
Markus Hegelmann, Stefan Frei, Julian Zuber, Johannes Luibl, Wolfgang Korth, Andreas Jess, Peter Coburger, Mirza Cokoja
{"title":"Azobenzene-Functionalized Ionic Liquids: Light-Responsive Surfactants With Catalytic Potential.","authors":"Markus Hegelmann, Stefan Frei, Julian Zuber, Johannes Luibl, Wolfgang Korth, Andreas Jess, Peter Coburger, Mirza Cokoja","doi":"10.1002/open.70203","DOIUrl":"10.1002/open.70203","url":null,"abstract":"<p><p>We report on the synthesis of surface-active azobenzene-based surface-active ionic liquids (AzoSAILs) with tunable and photoswitchable physicochemical properties. The reversible isomerization between the trans- and the cis-form was studied in different solvents and concentration by spectroscopic methods. The potential of ionic AzoSAILs as light-controllable epoxidation catalysts was studied regarding their catalytic activity and switchable micelle formation in aqueous media. Zwitterionic AzoSAILs were investigated regarding their unprecedented light-controlled solubility, surface-activity in aqueous media and potential application in biphasic epoxidations. Additional valuable insight into the photoisomerizations is provided by computational studies.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e70203"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13096569/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147728594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hybrid Modification Strategies of Metal-Organic Frameworks: A Review on Structural Design and Environmental Applications. 金属-有机骨架混合改性策略:结构设计与环境应用综述。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.70197
Samar H Elagamy, Adel M Michael, Reem H Obaydo, Hayam M Lotfy
{"title":"Hybrid Modification Strategies of Metal-Organic Frameworks: A Review on Structural Design and Environmental Applications.","authors":"Samar H Elagamy, Adel M Michael, Reem H Obaydo, Hayam M Lotfy","doi":"10.1002/open.70197","DOIUrl":"10.1002/open.70197","url":null,"abstract":"<p><p>Metal-organic frameworks (MOFs) have emerged as a versatile class of crystalline porous materials. They are characterized by their high surface area, tunable pore size, and diverse chemical functionalities. These features enable their application across a wide range of fields, including catalysis, sensing, separation, and environmental remediation. To further enhance their functionality, MOFs are increasingly being integrated with other materials or molecular components to form hybrid frameworks, which combine the intrinsic advantages of MOFs with complementary properties of the secondary components. This review provides a comprehensive overview of synthesis, characterization, hybrid modification strategies of MOFs and their structural design. Furthermore, the review highlights the environmental applications of MOF-based hybrids, emphasizing their roles in pollutant removal and chemical sensing. Finally, potential future directions are explored, particularly the integration of artificial intelligence and machine learning tools to accelerate the design, synthesis, and performance optimization of next-generation MOF hybrids for sustainable environmental applications. In addition, future research should focus on the development of green and sustainable synthesis routes, especially the utilization of biowaste and renewable resources as eco-friendly precursors for MOF fabrication.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e70197"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13130153/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ferrocene-Based Sensors for Green Analytical Applications in Environmental, Biomedical, Industrial, and Food Monitoring. 二茂铁传感器在环境、生物医学、工业和食品监测中的绿色分析应用。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.202500521
Ala'a Al-Akhras, Asma Ghazzy, Zainab Zakaraya, Ala'a S Shraim, Obada A Sibai, Laila Alsabbagh, Deeb Taher
{"title":"Ferrocene-Based Sensors for Green Analytical Applications in Environmental, Biomedical, Industrial, and Food Monitoring.","authors":"Ala'a Al-Akhras, Asma Ghazzy, Zainab Zakaraya, Ala'a S Shraim, Obada A Sibai, Laila Alsabbagh, Deeb Taher","doi":"10.1002/open.202500521","DOIUrl":"https://doi.org/10.1002/open.202500521","url":null,"abstract":"<p><p>Ferrocene derivatives represent a transformative class of molecular sensors, combining exceptional electrochemical stability with tunable redox characteristics that enable precise detection across diverse analytical challenges in environmental, medical, and industrial applications. This comprehensive review examines the expanding applications of ferrocene-based sensors (FBSs) across critical analytical domains. In environmental monitoring, these sensors achieve remarkable specificity for heavy metals and pesticides, with detection limits reaching nanomolar concentrations, thereby advancing pollution control strategies and ecosystem protection initiatives. In the medical field, FBSs detect biomarkers in biological fluids for early disease diagnosis, including the identification of enzymes and proteins crucial for understanding biological processes. They play a vital role in industrial monitoring by detecting volatile organic compounds (VOCs) to maintain workplace safety and environmental compliance. Furthermore, FBSs are applied to food safety by detecting contaminants, thereby safeguarding public health. These applications highlight the potential of FBSs as innovative tools for advancing sustainability, green chemistry, and eco-friendly technologies.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e202500521"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13098663/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural Features of Highly Bioactive Citrus IntegroPectin Revealed by X-Ray Diffraction, Fourier Transform Infrared, and Nanoparticle Tracking Analysis. 利用x射线衍射、傅里叶变换红外和纳米颗粒跟踪分析揭示高生物活性柑橘整合果胶的结构特征。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.70206
Rosaria Ciriminna, Ana Rosa Garcia, Giuseppe Angellotti, Giovanna Li Petri, Chiara Valenza, Francesco Mauriello, Domenico Nuzzo, Pasquale Picone, Antonella Girgenti, Caterina Di Sano, Claudia D'Anna, Mario Pagliaro
{"title":"Structural Features of Highly Bioactive Citrus IntegroPectin Revealed by X-Ray Diffraction, Fourier Transform Infrared, and Nanoparticle Tracking Analysis.","authors":"Rosaria Ciriminna, Ana Rosa Garcia, Giuseppe Angellotti, Giovanna Li Petri, Chiara Valenza, Francesco Mauriello, Domenico Nuzzo, Pasquale Picone, Antonella Girgenti, Caterina Di Sano, Claudia D'Anna, Mario Pagliaro","doi":"10.1002/open.70206","DOIUrl":"10.1002/open.70206","url":null,"abstract":"<p><p>Citrus IntegroPectin denotes a family of flavonoid-pectin bioconjugates with large therapeutic potential sourced via the green extraction CytroCav process consisting of cavitation of industrial citrus processing waste conducted in water only, followed by dialysis and lyophilization or spray-drying. We investigate the structure of lemon, orange, and red (blood) orange IntegroPectin using X-ray diffraction, infrared spectroscopy, and nanoparticle tracking analysis. The analysis unveils several structural nuances unique to this new class of bioconjugates of relevance to forthcoming studies on the use of citrus IntegroPectin for therapy and prevention of numerous diseases.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e70206"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13093270/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147721924","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Indirect Electrochemical Oxidation Using Active Chlorine for Treating Distillery Effluent. 活性氯间接电化学氧化法处理蒸馏废水。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.70204
Perumal Asaithambi, N M Hariharan, Madhappan Santhamoorthy, Subramaniapillai Niju, Harshiny M, Arun Thirumurugan, Rajendran Govindarajan
{"title":"Indirect Electrochemical Oxidation Using Active Chlorine for Treating Distillery Effluent.","authors":"Perumal Asaithambi, N M Hariharan, Madhappan Santhamoorthy, Subramaniapillai Niju, Harshiny M, Arun Thirumurugan, Rajendran Govindarajan","doi":"10.1002/open.70204","DOIUrl":"https://doi.org/10.1002/open.70204","url":null,"abstract":"<p><p>All over the world, individuals are worried about the availability of safe drinking water and sanitation. According to the United Nations, there are billions of people who do not have access to clean drinking water. If not adequately treated, wastewater from industrial, domestic, and agricultural operations can harm water quality, human health, and aquatic ecosystems. Electrochemical wastewater treatment technologies are effective, selective, and disinfect in-situ because of their electrochemical nature. This study aimed to assess the usability and effectiveness of indirect-electrochemical oxidation (IEO) methods for distillery industrial wastewater (DIW) by measuring treatment efficiency and consumption of electrical energy (CEE). The impact of operational parameters, such as current (0.07-3.4 Amp), pH (3-11), chemical oxygen demand (COD) (500-2500 mg L<sup>-1</sup>), supporting electrolyte concentration (SEC) (2-10 g L<sup>-1</sup>), types of electrolyte (NaCl, KCl, Na<sub>2</sub>SO<sub>4</sub>, and Na<sub>2</sub>CO<sub>3</sub>), and electrode gap (2-4 cm), on the removal of % COD and CEE were investigated. The most effective electrolyte was found to be NaCl. The experiments with COD = 1000 mg L<sup>-1</sup>, SEC = 6 g L<sup>-1</sup>, stirring speed (SS) = 300 rpm, electrode gap (EG) = 2 cm, current = 0.27 Amp, and pH = 6 were established as the optimum level. For these conditions, it was observed that the COD removal was 85% and CEE was 19.38 kWhr kg COD<sup>-1</sup>, respectively. After a period of 6 h of operation, it has been observed that the IEO process offers a significant removal efficiency with respect to the parameters of operation for wastewater. The UV/Vis-spectrophotometer was employed to evaluate the color removal and oxidation of organic compounds. As a result of the experimental results, the IEO process appears to be a better technology for eliminating contaminants from wastewater while using required electrical energy.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e70204"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147834282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Integrated Phytochemical Profiling and Multifunctional Bioactivities of Bellis annua Extracts Obtained by Distinct Extraction Techniques. 不同提取工艺提取的黄芪提取物的综合植物化学特征及多功能生物活性研究。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.202500603
Fatma Ozlem Kargin Solmaz, Cengiz Sarikurkcu, Bektaş Tepe
{"title":"Integrated Phytochemical Profiling and Multifunctional Bioactivities of Bellis annua Extracts Obtained by Distinct Extraction Techniques.","authors":"Fatma Ozlem Kargin Solmaz, Cengiz Sarikurkcu, Bektaş Tepe","doi":"10.1002/open.202500603","DOIUrl":"https://doi.org/10.1002/open.202500603","url":null,"abstract":"<p><p>This study presents an integrated chemical and biological assessment of Bellis annua methanolic extracts obtained through maceration (MAC), Soxhlet extraction (SOE), and ultrasound-assisted extraction (UAE). LC-electrospray ionization-mass spectrometry (ESI-MS)/MS profiling enabled the quantification of major phenolic compounds, including chlorogenic acid, hyperoside, hesperidin, and several hydroxycinnamic acids, revealing extraction-dependent variations in phenolic distribution. While total phenolic levels were comparable across methods, UAE yielded the highest flavonoid content and a broader enrichment of glycosylated flavonoids and hydroxycinnamates. Antioxidant capacity was evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical-scavenging assays, ferric reducing antioxidant power, cupric reducing antioxidant capacity, the phosphomolybdenum method, and a metal-chelation assay. All assays indicated notable activity of the extracts. UAE exhibited the strongest overall antioxidant performance as indicated by the Relative Antioxidant Capacity Index. Enzyme inhibition assays revealed method-specific differences: MAC showed the most pronounced acetylcholinesterase and α-amylase inhibition, whereas SOE demonstrated superior tyrosinase inhibition. Correlation analyses further indicated that flavonoid-rich extracts were strongly associated with radical-scavenging and metal-chelating activities, while specific phenolic acids contributed differentially to enzyme inhibition patterns. These findings highlight the influence of extraction technique on the chemical composition and multifunctional bioactivity of B. annua, supporting its potential as a promising natural source of phenolic-driven antioxidant and enzyme-inhibitory agents with relevance to pharmaceutical and nutraceutical applications.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e202500603"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13098651/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pressure-Controlled Modifications in Electronic Structure, Mechanical, Thermodynamic, and Optoelectronic Attributes of Perovskite NaPaO3 for Energy-Efficient Applications. 钙钛矿型NaPaO3的电子结构、力学、热力学和光电特性的压力控制修饰及其节能应用。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.70210
Hudabia Murtaza, Mohamed A Habib, Quratul Ain, Abhinav Kumar, Junaid Munir, Ahmed B M Ibrahim, Ankit Dilipkumar Oza, Mokhtar S S Al-Salimi
{"title":"Pressure-Controlled Modifications in Electronic Structure, Mechanical, Thermodynamic, and Optoelectronic Attributes of Perovskite NaPaO<sub>3</sub> for Energy-Efficient Applications.","authors":"Hudabia Murtaza, Mohamed A Habib, Quratul Ain, Abhinav Kumar, Junaid Munir, Ahmed B M Ibrahim, Ankit Dilipkumar Oza, Mokhtar S S Al-Salimi","doi":"10.1002/open.70210","DOIUrl":"https://doi.org/10.1002/open.70210","url":null,"abstract":"<p><p>Bandgap engineering is the practice of changing a material's electrical structure to increase its bandgap for certain applications. In this paper, we have examined how the physical properties of NaPaO<sub>3</sub> are affected by bandgap engineering via pressure application. We have assessed the physical attributes of NaPaO<sub>3</sub> at pressures from 0 to 24 GPa adding 6 GPa to each calculation. To properly account for exchange-correlation impact, the mBJ potential is used. The structural properties are determined at ambient conditions, which reveal that the studied perovskite is stable. The mechanical properties computed from Thomas Charpin's approach exhibit decreasing trend with increasing pressure. The elastic waves, Debye, and melting temperature also report a decreasing behavior with pressure, revealing a decrease in material's stiffness and rigidity. The obtained values of electronic bandgap report a significant reduction in the electronic bandgap as pressure is increased. As pressure is increased from 0 to 24 GPa, the material's electronic bandgap reduces from 3.64 eV (R-Γ) to 1.52 eV (M-M). The optical analysis reveals shifting of optical properties from UV region to visible region. This strategy creates new opportunities for technological applications because the reduced bandgap of NaPaO<sub>3</sub> makes it a desirable candidate for energy storage devices and next-generation optoelectronic devices.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e70210"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13103731/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147763922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Calcination-Induced Pore Evolution in TiO2 Supports Governing Ni Accessibility for Dry Methane Reforming. 焙烧诱导的TiO2载体孔隙演化控制了干甲烷重整过程中Ni的可及性。
IF 3.1 4区 化学
ChemistryOpen Pub Date : 2026-05-01 DOI: 10.1002/open.202600011
Sung-Bin Choi, Ye-Eun Jeon, Da-Bin Kang, Min-Young Kim, Chang Hyun Ko
{"title":"Calcination-Induced Pore Evolution in TiO<sub>2</sub> Supports Governing Ni Accessibility for Dry Methane Reforming.","authors":"Sung-Bin Choi, Ye-Eun Jeon, Da-Bin Kang, Min-Young Kim, Chang Hyun Ko","doi":"10.1002/open.202600011","DOIUrl":"10.1002/open.202600011","url":null,"abstract":"<p><p>The influence of support calcination temperature on pore evolution, nickel (Ni) accessibility, and catalytic behavior was investigated using Ni-loaded titanium dioxide (TiO<sub>2</sub>) catalysts for the dry reforming of methane (DRM). The TiO<sub>2</sub> supports calcined between 400°C and 1200°C showed a structural transition from a hierarchical mesoporous-macroporous framework to predominantly macroporous and eventually plate-like morphologies. Despite similar Ni loading (1.1-1.2 wt%), reducibility, and Ni particle size (∼60-86 nm), the accessibility of Ni sites varied significantly due to calcination-induced structural evolution. Notably, the most active catalyst, Ni/TiO<sub>2</sub>-HR-C12, achieved a high initial CH<sub>4</sub> conversion of ∼93% and an H<sub>2</sub>/CO ratio of ∼0.95 at 800°C. It also exhibited superior stability during 50 h at 700°C. Low-temperature-calcined support allowed Ni precursors to infiltrate mesopores, which collapsed during subsequent 900°C calcination, leading to Ni encapsulation and poor activity. In contrast, high-temperature-calcined supports (≥900°C) generated thermally stable structures that prevented Ni infiltration, preserving surface-exposed Ni sites. This high site accessibility is a decisive factor governing the enhanced DRM performance. These findings demonstrate that support thermal stability and Ni accessibility outweigh mesoporosity or Ni particle size, offering insights for designing thermally robust oxide-supported catalysts.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 5","pages":"e202600011"},"PeriodicalIF":3.1,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13096576/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147728583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","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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