{"title":"Alumina-supported cobalt, nickel, and copper single-atom catalysts for CO to CO2 conversion; a comparative DFT study","authors":"Saghar Zafarabadi, Hossein Tavakol","doi":"10.1016/j.rechem.2025.102236","DOIUrl":"10.1016/j.rechem.2025.102236","url":null,"abstract":"<div><div>In the present work, high-precise DFT calculations were employed to study the mechanistic pathways for CO to CO2 conversion using cobalt, copper, and nickel single-atom catalysts (SACs) on γ-alumina surface. In this lineو the comparison between the catalytic abilities of these SACs was made and the effect of the spin multiplicity of the catalyst on its potencies was investigated. DFT calculations showed that the most stable status for single-atom metals such as nickel, copper, and cobalt in the spin states are, respectively, 3, 2 & 4. Moreover, regarding the resulting data of DFT calculations and method along with the basis set M06-2×/SVP, it was identified that the single-atom catalyst, nickel, has the most efficiency in the oxidation reaction from CO to CO<sub>2</sub>. It was also specified, through the calculations of the solvent effects (for water and methanol) and their comparison with the gas phase, that this reaction is better performed in the gas phase. These results help realize the theoretical mechanisms and the former empirical results making a necessary introduction for designing more single-atom catalysts with a high degree of efficiency based on alumina.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102236"},"PeriodicalIF":2.5,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785252","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}
M A A Shofi Uddin Sarkar , Barun Kanti Saha , Md Alamgir Kabir , Md Tariqul Islam , Mst Maya Khatun , Md Nure Alam Siddik
{"title":"Fatty acid profile, antioxidant capabilities and Physico-chemical assessment of functional oils from safflower seeds: A potential source in Bangladesh","authors":"M A A Shofi Uddin Sarkar , Barun Kanti Saha , Md Alamgir Kabir , Md Tariqul Islam , Mst Maya Khatun , Md Nure Alam Siddik","doi":"10.1016/j.rechem.2025.102235","DOIUrl":"10.1016/j.rechem.2025.102235","url":null,"abstract":"<div><div>This study aims to examine the fatty acid content, antioxidant characteristics, and nutritional worth of safflower seed oil as a functional oil source in Bangladesh. Owing to its distinct fatty acid composition, especially its high linoleic acid concentration, safflower (<em>Carthamus tinctorius L.</em>), an underutilized Oilseed Plant in the area, offers substantial health benefits. Its stability and nutritional value are improved by its antioxidant capacity, which is influenced by tocopherols and other phenolic compounds. The current study's objective was to examine the safflower oil's various physico-chemical characteristics, as well as its fatty acid composition using GC and total tocopherol using HPLC. The various physico-chemical properties included moisture, density, refractive index, turbidity, peroxide value, iodine value, saponification value, and acid value were determined. The fatty acid profile of safflower oil revealed thirteen different fatty acids, each with a different concentration. Oleic acid (79.32 %) was discovered to be the most abundant monounsaturated fatty acids (MUFA) and linoleic acid (10.19 %) was discovered to be the most abundant polyunsaturated fatty acids (PUFA) in unsaturated fatty acids. The tested safflower oil contained 338.66 mg/kg of α-tocopherol. The studied oil exhibited a noteworthy antioxidant capacity, and the total phenolic contents was determained.Four bacterial strains (<em>Escherichia coli, Salmonella typhi, Bacillus megaterium,</em> and <em>Staphylococcus aureus</em>) were employed to evaluate the antibacterial activity of the safflower oil.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102235"},"PeriodicalIF":2.5,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799294","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":"Antimicrobial and cytotoxicity evaluation of Annona muricata-based silver-cobalt nanoparticles on WEHI 164 cell line","authors":"Anuoluwa Abimbola Akinsiku , Ruth Opiotu Odaudu , Oluwaseun Ejilude","doi":"10.1016/j.rechem.2025.102230","DOIUrl":"10.1016/j.rechem.2025.102230","url":null,"abstract":"<div><div>The harsh chemicals in conventionally fabricated metal nanoparticles have limited their applications for biomedical purposes. As part of green and sustainable chemistry in this study, an aqueous extract of indigenous <em>Annona muricata</em> was a reductant in preparing silver‑cobalt nanoparticles (Ag<img>Co NPs) for therapeutic application. The reaction progress and rate of formation of nanoparticles were monitored with a UV–visible spectrophotometer. The functional groups, structural morphology, and elemental composition of the Ag<img>Co NPs were confirmed using FTIR, SEM, TEM, and EDX techniques, respectively. This study evaluated the cytotoxicity potential of 21.38<span><math><mo>±</mo><mspace></mspace><mn>8.0</mn><mspace></mspace><mi>n</mi><mi>m</mi></math></span> Ag<img>Co NPs on the WEHI 164 cell line for the first time, using an MTT assay and the antimicrobial potential of Ag<img>Co NPs against six microorganisms. The characteristic wavelength of absorption was observed between 400 and 450 nm. The antimicrobial test showed evident growth inhibition by Ag<img>Co NPs on <em>P. aeruginosa, Candida albicans</em> and <em>Aspergillus niger.</em> The <em>in vitro</em> cytotoxicity evaluation on the WEHI 164 cell line indicated that the Ag<img>Co NPs were cytotoxic at an IC<sub>50</sub> dosage of 84 μg/mL, and the cytotoxic potential was concentration-dependent. Hence, the <em>Annona muricata</em> synthesised Ag<img>Co NPs are potential pharmaceutical drug candidates.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102230"},"PeriodicalIF":2.5,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143791219","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":"Synthesis of novel antimicrobial 7-But-2-ynyl-1-(substituted-benzyl)-3-methyl-8-morpholin-4-yl-1H -purine-2,6-diones","authors":"Vijay Kadam , Devendra Wagare , Sangita Pawar , Rashmi Pathrikar , Prashant D. Netankar","doi":"10.1016/j.rechem.2025.102227","DOIUrl":"10.1016/j.rechem.2025.102227","url":null,"abstract":"<div><div>In this study, we synthesized 7-But-2-ynyl-3-methyl-8-morpholin-4-yl-3,4,5,7-tetrahydro-purine-2,6-diones from 8-Bromo-7-but-2-ynyl-3-methyl-3,4,5,7-tetrahydro-purine-2,6-dione and morpholine using lithium hydroxide and DMSO as a medium. We further coupled 7-But-2-ynyl-3-methyl-8-morpholin-4-yl-3,4,5,7-tetrahydro-purine-2,6-dione with different halo compounds to obtain various derivatives. These synthesized compounds were then tested for their antimicrobial activities against <em>S. aureus</em>, <em>B. subtilis</em>, <em>S. typhi</em>, and <em>E. coli</em>.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102227"},"PeriodicalIF":2.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143777057","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":"Liposomes-based co-delivery of pheophorbide a and gold nanoparticles for thermo-photodynamic therapy purpose on lung cancer spheroids","authors":"Kave Moloudi, Heidi Abrahamse, Blassan P. George","doi":"10.1016/j.rechem.2025.102234","DOIUrl":"10.1016/j.rechem.2025.102234","url":null,"abstract":"<div><div>Co-delivery of drugs in nanotechnology is a novel area of cancer therapy. In this study, we designed and synthesized a new nanocomplex (Lipo@AuNPs@PPBa) as photosensitizer (PS) from gold nanoparticles (AuNPs) and pheophorbide a (PPBa) for photodynamic therapy (PDT) and photothermal therapy (PTT) application in A549 lung cancer spheroids. The thin-film hydration method used for synthesis of Lipo@AuNPs@PPBa. UV–vis spectroscopy, TEM, SEM, DLS and FTIR were performed to characterise the NPs. ATP, LDH, MTT, the live-dead assay, and flow cytometry were used to assess the therapeutic effect of NPs on A549 spheroids with and without a 660 nm laser. TEM data showed the size of Lipo@AuNPs@PPBa was 87.8 nm and EDS confirmed that AuNPs and PPBa were loaded onto liposomes. Furthermore, the data illustarted that low concentrations of AuNPs (<50 μg/mL) and PPBa (<6 μM) did not show significant effect on A549 spheroids but 60 μg/mL of Lipo@AuNPs@PPBa reduced cell viability to 52.25 % in single treatment and 33.2 % in combination with 660 nm laser. Also, Lipo@AuNPs@PPBa complex presented PTT on A549 spheroids <em>in vitro</em> and increased temperature around 7–8 °C in cell culture media. Moreover, Lipo@AuNPs@PPBa caused cell cycle arrest at G2/M, apoptotic cell death <em>via</em> activite of pro-apoptotic proteins including BAX and caspase-9 (CASP9) in A549 lung cancer spheroids.</div><div>In conclusion, Lipo@AuNPs@PPBa showed potential to be a PS in PDT of lung cancer. Furthermore, AuNPs demonstrated to enhance the efficacy of synergistic effect on PPBa mediated PDT and PTT.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102234"},"PeriodicalIF":2.5,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143767550","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}
Gaber M. Edris , Ibrahim Mustafa , Nasser Almutlaq , Mohamed Helmy Abdel-Aziz
{"title":"Response surface analysis of toluene biodegradation in wastewater using sand soil biofilm systems","authors":"Gaber M. Edris , Ibrahim Mustafa , Nasser Almutlaq , Mohamed Helmy Abdel-Aziz","doi":"10.1016/j.rechem.2025.102232","DOIUrl":"10.1016/j.rechem.2025.102232","url":null,"abstract":"<div><div>This study investigates the optimization of biological treatment for toluene-contaminated wastewater using biofilms developed in sand soil media. <em>Pseudomonas aeruginosa</em> was cultivated on fine and coarse sand media in Perspex column reactors to evaluate the effects of contact time, biomass dosage, liquid flow rate, and initial toluene concentration on % removal efficiency. Response Surface Methodology (RSM) was employed to model and optimize the process parameters, identifying significant interactions between variables. Fine sand media outperformed coarse sand, achieving higher removal efficiency due to increased surface area, improved biofilm adhesion, and extended contact time. ANOVA results confirmed the model's robustness, with contact time and initial toluene concentration emerging as critical factors. The optimization revealed maximum removal efficiency (87.1 %) under optimal conditions: 189.4 h of contact time, 170.664 mg L<sup>−1</sup> biomass dosage, 0.303 L min<sup>−1</sup> liquid flow rate, and 538.25 mg L<sup>−1</sup> initial toluene concentration. These findings highlight the potential of biofilm-based treatment systems for industrial wastewater, offering an eco-friendly and cost-effective solution. The study underscores the importance of integrating RSM in designing efficient and scalable wastewater treatment processes.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102232"},"PeriodicalIF":2.5,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739616","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}
Kanon Sampe , Hideyuki Katsumata , Ikki Tateishi , Mai Furukawa , Satoshi Kaneco
{"title":"CoFe2O4 catalyst with abundant oxygen vacancies as peroxymonosulfate activator for enhanced diclofenac degradation","authors":"Kanon Sampe , Hideyuki Katsumata , Ikki Tateishi , Mai Furukawa , Satoshi Kaneco","doi":"10.1016/j.rechem.2025.102229","DOIUrl":"10.1016/j.rechem.2025.102229","url":null,"abstract":"<div><div>Advanced oxidation processes (AOPs) using peroxymonosulfate (PMS) have gained attention for the removal of organic pollutants such as diclofenac (DCF) from wastewater. This paper presents an innovative approach for the preparation of CoFe<sub>2</sub>O<sub>4</sub> (CFO) with abundant oxygen vacancies (OVs) (CFO (2.5)). Compared to conventional CFO, CFO (2.5) exhibits superior catalytic performance owing to the abundance of OVs on its surface, which enhances the oxygen conversion rates and facilitates the efficient redox cycling of Co<sup>2+</sup>/Co<sup>3+</sup> and Fe<sup>2+</sup>/Fe<sup>3+</sup>. The CFO (2.5)/PMS system achieved 99.9 % DCF removal within 10 min, with a rate constant that was 15 times higher than that of the CFO system. In addition, the CFO (2.5)/PMS system demonstrated wide pH applicability and consistently achieved a DCF removal efficiency >99.9 %. This system generates both radical and non-radical species for effective DCF degradation. CFO (2.5) also showed high stability, maintaining a 99.9 % removal efficiency after four cycles. This study provides a method for designing catalysts with abundant oxygen vacancies for efficient PMS activation and the treatment of wastewater contaminated with organic pollutants.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102229"},"PeriodicalIF":2.5,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739614","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}
Bao-Long Hou , Wenyu Li , Ruirui Feng , Xiumei Yang , Jianli Liu , Cuiling Wang
{"title":"A novel rhodamine 6G-based chemosensor for Fe3+ detection in water samples and cellular imaging","authors":"Bao-Long Hou , Wenyu Li , Ruirui Feng , Xiumei Yang , Jianli Liu , Cuiling Wang","doi":"10.1016/j.rechem.2025.102228","DOIUrl":"10.1016/j.rechem.2025.102228","url":null,"abstract":"<div><div>A new Schiff base rhodamine 6G-indole-conjugated (RIC) probe with amine groups was synthesized for the highly sensitive and selective detection of Fe<sup>3+</sup> ions. RIC showed selectivity for Fe<sup>3+</sup> with minimal interference from 14 other metal ions. The detection limit was 40 nM. Density functional theory (DFT) was used to predict the orbital electron distribution and molecular geometry of the RIC-Fe<sup>3+</sup> complex. Moreover, confocal laser scanning microscopy was employed to confirm the effectiveness of RIC for detecting Fe<sup>3+</sup> in living cells. Additionally, RIC proved effective in detecting Fe<sup>3+</sup> in aqueous samples, with favorable relative recovery and standard deviations, thus offering a new method for Fe<sup>3+</sup> detection in practical applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102228"},"PeriodicalIF":2.5,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739615","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 and structural behavior of poly(3-methylthiophene) at different interfaces: Synthesis and characterization","authors":"Leandro Rodrigues Koenig , Mayara Masae Kubota , Henrique de Santana","doi":"10.1016/j.rechem.2025.102226","DOIUrl":"10.1016/j.rechem.2025.102226","url":null,"abstract":"<div><div>Recent advances in poly(3-alkylthiophenes) (P3ATs) research have facilitated application of these materials in advanced organic devices in which charge transport and energy storage properties are required, owing to their ability to stabilize oxidized structures in their polymer chains. To improve understanding their associated behavior, systematic studies of poly(3-methylthiophene) (P3MT) electrochemically deposited on indium tin oxide (ITO) and platinum were carried out, using cyclic voltammetry, UV–Vis. absorption spectroscopy, <em>ex situ</em> and <em>in situ</em> Raman spectroscopy and Electrochemical Impedance Spectroscopy (EIS). The results showed that the electrochemical synthesis conditions and applied potential determine the stability of the radical cation and dication segments in the polymer matrix. With the knowledge acquired, the conditions for applying these results to the interface, involving P3MT and titanium dioxide (TiO<sub>2</sub>) impregnated with camphorsulfonic acid, could be defined. This system was characterized by <em>ex situ</em> Raman techniques and EIS. A significant increase in the formation of the radical cation segment was observed after electrochemical synthesis. Furthermore, it was found that the transition of the radical cation to dication segments occurs over time, favoring an improved stability between these segments at the interface with TiO<sub>2</sub>.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102226"},"PeriodicalIF":2.5,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735204","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}
Kervin O. Evans , David L. Compton , Michael Appell
{"title":"Spectroscopic and theoretical evaluation of feruloyl derivatives: Insights into their electronic properties","authors":"Kervin O. Evans , David L. Compton , Michael Appell","doi":"10.1016/j.rechem.2025.102225","DOIUrl":"10.1016/j.rechem.2025.102225","url":null,"abstract":"<div><div>The spectroscopic characterization of ferulic acid (FA), ethyl ferulate (EF), 1-feruloyl-glycerol (FG), and 1,3-diferuloyl-glycerol (DFG) was done using absorbance spectrophotometry and fluorescence excitation-emission matrix (EEM) analysis. Absorbance measurements demonstrated that each feruloyl derivative (FA, EF, FG, and DFG) existed in two forms in water at pH 4.6, a fully neutral form (X, X = FA, EF, FG, or DFG) and a mono-deprotonated form (X<sup>−</sup>). Absorbance spectral analysis demonstrated that the neutral forms of FA, EF, FG, and DFG each were excited from the ground state (S<sub>0</sub>) to the first (S<sub>1</sub>), second (S<sub>2</sub>), fourth (S<sub>4</sub>), and sixth (S<sub>6</sub>) excited states; the mono-deprotonated states were excited to S<sub>1</sub>, S<sub>2</sub>, and S<sub>4</sub> excited states. EEM analysis was able to indicate excitation was from the neutral ground state, [X]-S<sub>0</sub> to the first [X]-S<sub>1</sub>, second [X]-S<sub>2</sub>, and fourth [X]-S<sub>4</sub> neutral ground states for EF; [X]-S<sub>1</sub> and [X]-S<sub>4</sub> for FG and DFG. EEM indicated that the mono-deprotonated form ground state, [X<sup>−</sup>]-S<sub>0</sub>, was excited to [X<sup>−</sup>]-S<sub>2</sub> and [X<sup>−</sup>]-S<sub>5</sub> for FA<sup>−</sup>, [X<sup>−</sup>]-S<sub>2</sub> for EF<sup>−</sup>, FG<sup>−</sup>, and DFG<sup>−</sup>. Fluorescence emission analysis as a function of pH demonstrated that there was one detectable path of emission for all feruloyl derivative (FA, EF, FG, and DFG), from the neutral first excited state, [X]-S<sub>1</sub>, to the deprotonated ground state, [X<sup>−</sup>]-S<sub>0</sub>. Molecular electrostatic potential modelling suggests that the oxygen of each feruloyl derivative is associated with the electrostatic interactions, but glycerol hydroxyl group of FG and DFG have insignificant impact. Implications are that EEM of FA, EF, FG, and DFG has the potential to be a simple method of detection during synthesis.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"15 ","pages":"Article 102225"},"PeriodicalIF":2.5,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143760435","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}