RSC Advances最新文献

{"title":"Design, synthesis, biological evaluation, and molecular dynamics study of asymmetric N-isopropyl-4-piperidone diarylpentanoids as potential anticancer and anti-inflammatory agents","authors":"Huy-Khoa Tran, Truc-Vy Mai, Van-Dung Le, Tran-Nguyen Minh-An, Dinh-Tri Mai, Quoc-Tuan Tran, Thi Quyen Vu, Thanh-Danh Nguyen and Chi-Hien Dang","doi":"10.1039/D6RA02446G","DOIUrl":"https://doi.org/10.1039/D6RA02446G","url":null,"abstract":"<p >A series of symmetric and asymmetric diarylpentanoids based on <em>N</em>-isopropyl-4-piperidone were rationally designed and synthesized through a Claisen–Schmidt condensation reaction. This was done to investigate their potential as anticancer and anti-inflammatory agents. The synthesized compounds were evaluated for cytotoxic activity against the MCF-7 breast cancer cell line, as well as for nitric oxide inhibitory activity in LPS-stimulated RAW264.7 macrophages. Structure-activity relationship analysis revealed that the presence of electron-donating substituents and asymmetric aryl substitutions significantly enhanced biological activity. Among the synthesized derivatives, compound <strong>KB2d</strong> exhibited the strongest anticancer activity, with an IC<small>₅₀</small> value of 1.54 µM, while compound <strong>KB2c</strong> demonstrated promising anti-inflammatory activity, with an IC<small>₅₀</small> value of 2.51 µM. To understand the molecular basis of these activities, molecular docking simulations and 200 ns molecular dynamics were conducted on aromatase and PDE4D protein targets. The leading compound, <strong>KB2d</strong>, showed stable binding behavior, low ligand RMSD oscillations, and favorable binding free energy (Δ<em>G</em>_bind ≈ −33 kcal mol<small>⁻¹</small>) as calculated using the MM-PBSA method. These findings suggest that asymmetric <em>N</em>-isopropyl-4-piperidone diarylpentanoids represent promising structural frameworks for the further development of anticancer and anti-inflammatory agents.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22713-22734"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra02446g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-performance CeO2/rGO hybrid nanostructures as bifunctional electrocatalysts for water-splitting","authors":"John Andrews Staline.C, C. Maria Magdalane, Gopal Ramalingam, Saikh Mohammad Wabaidur and Jaya Dwivedi","doi":"10.1039/D5RA09363E","DOIUrl":"https://doi.org/10.1039/D5RA09363E","url":null,"abstract":"<p >Hydrogen-evolving material based on two-dimensional reduced graphene oxide with a rare-earth metal oxide such as ceria is relevant for water-splitting devices owing to greater electrocatalytic activity. Herein, a sustainable one-pot hydrothermal synthesis method was chosen to prepare a CeO<small>₂</small>/rGO nanostructure. The XRD pattern of CeO<small>₂</small>/rGO validated the intense peak at a 2<em>θ</em> value of 26.98°, revealing the formation of CeO<small>₂</small> in the graphene layer in the CeO<small>₂</small>/rGO nanostructure. PL spectra showed a reduction in intensity for the CeO<small>₂</small>/rGO composite being indicative of strong interfacial interactions between CeO<small>₂</small> nanoparticles and rGO. UV-visible spectra suggested higher absorption at 248 and 292 nm for the CeO<small>₂</small>/rGO composite because of the immobilization of rGO. FESEM of the CeO<small>₂</small>/rGO nanostructure disclosed that ceria was evenly aligned on rGO sheets around 20–30 nm in size and mapping analysis confirmed a more uniform distribution of elements. HR-TEM of CeO<small>₂</small>/rGO demonstrated the agglomerated carbon material surrounding CeO<small>₂</small> with an average size of 27 nm with the formation of spherical CeO<small>₂</small> nanoparticles. The CeO<small>₂</small>/rGO nanostructure had a Tafel slope of ∼168 mV dec<small>⁻¹</small>, which was comparatively smaller than that of CeO<small>₂</small>, rGO, and the bare NF electrode. The prepared nanostructure demonstrated an overpotential of 260 mV to attain a current density of −50 mA cm<small>⁻²</small>, thereby establishing its superior catalytic activity towards water-splitting.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22861-22878"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d5ra09363e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Circular waste valorization: humic acid adsorption onto ZnS nanoparticle-loaded biomass and conversion into nutrient-rich alginate beads","authors":"J. Balaji and R. Lakshmipathy","doi":"10.1039/D6RA00928J","DOIUrl":"https://doi.org/10.1039/D6RA00928J","url":null,"abstract":"<p >This study aims to investigate the adsorption of humic acid onto zinc sulphide (ZnS) nanoparticle-loaded acid-activated biomass (ZnS-AAB) and its conversion to alginate beads with the addition of K<small>⁺</small> and NO<small>₃</small><small>²⁻</small> for agricultural applications. The ZnS nanoparticles were synthesized using <em>Manilkara zapota</em> seed extract and exhibited particle sizes of less than 2 nm and a band gap of 3.16 eV. The successful incorporation of ZnS into biomass was evidenced by Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDX). The successful encapsulation of nutrients and ZnS nanoparticle-loaded biomass into the alginate beads was confirmed by EDX analysis. The adsorption of humic acid was optimized using the Box-Behnken design and was found to be significant, with a <em>p</em>-value of &lt;0.0001 and a high <em>F</em>-value of 408.25. Error analysis of the isotherm and kinetic data validated the applicability of the Langmuir and pseudo second-order kinetic models with low root mean square error (RMSE) and average absolute relative error (AARE) values. The release of nutrients suggested that K<small>⁺</small> and NO<small>₃</small><small>²⁻</small> released faster than humic acid and achieved 100% release within two weeks. The release kinetics of nutrients followed zero-order and Korsmeyer–Peppas (K–P) models, which were supported by correlation coefficients and low error values. The structural stability of the beads was confirmed through a swelling index study and using FTIR and SEM techniques. The overall results suggest the sustainable and circular approach of the present study with no environmental impact.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22879-22896"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra00928j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cooperative supramolecular integration of QS-21 into polymeric micelles as a tunable nanoadjuvant platform for subunit vaccines","authors":"Patricio Guillermo Márquez, Leonardo Gabriel Alonso, Juan Ignacio Marfía, Ignacio Smith, Ana Carolina Mourelle, María Lina Formica, María Victoria Miranda, Silvina Noemí Valdez, Federico Javier Wolman and Romina Julieta Glisoni","doi":"10.1039/D6RA01909A","DOIUrl":"https://doi.org/10.1039/D6RA01909A","url":null,"abstract":"<p >Potent saponin adjuvants such as QS-21, used in clinically approved vaccine formulations, remain limited by intrinsic hemolytic activity and restricted aqueous stability, motivating biomaterials strategies aimed at regulating their interfacial behavior while preserving immunostimulatory function. Here, we show that when combined with amphiphilic PEO–PPO triblock copolymers (P123 and F127), QS-21 appears to participate in cooperative supramolecular integration into polymeric micelles rather than behaving as a passively encapsulated cargo. This architecture-dependent organization gives rise to structurally coherent nanosystems with enhanced dilution stability and controlled membrane activity. Comparative analysis revealed that P123/QS-21 assemblies form compact, monodisperse micelles (∼21 nm) with marked resistance to dilution, whereas F127-based systems display greater structural heterogeneity and reduced supramolecular robustness. Cooperative integration is associated with attenuation of hemolytic activity in a concentration-dependent manner relative to free QS-21 while preserving functional accessibility, consistent with controlled interfacial presentation of the saponin. These physicochemical features are supported by DLS, TEM, and NTA analyses. <em>In vivo</em> evaluation using a SARS-CoV-2 Spike subunit antigen indicates that P123/QS-21 is associated with enhanced systemic and mucosal antibody responses while inducing functional neutralizing activity. Together, these findings support cooperative supramolecular integration as a biomaterials design principle to modulate membrane activity and nanoadjuvant performance, providing a scalable and tunable framework for the development of subunit vaccine platforms.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22897-22915"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra01909a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of the electronic, optical, thermoelectrical and magnetic properties of manganite perovskites via DFT calculations and critical exponent analysis","authors":"Line Karoui, Ala Eddin Mabrouki, Taoufik Mnasri, Anna Bajorek and Mourad Smari","doi":"10.1039/D6RA01703G","DOIUrl":"https://doi.org/10.1039/D6RA01703G","url":null,"abstract":"<p >Samples of La<small>_0.8</small>Sr<small>_0.2</small>Mn<small>_0.8</small>Co<small>_0.2</small>O<small>₃</small> were synthesized using the sol–gel method at different gelation temperatures to study their electronic, optical, thermoelectric and magnetic properties. Electronic structure calculations for the spin-down configuration reveal a p-type semiconducting behaviour with an indirect band gap of 3.44 eV, while the spin-up configuration exhibited metallic behaviour. Density of states analysis shows a clear spin asymmetry and significant Mn–Co–O hybridization near the Fermi level. The optical results present a high static dielectric constant and strong ultraviolet absorption below 300 nm, with a derived band gap of 3.44 eV, consistent with band structure analysis. The power factor increased steadily with temperature, suggesting suitability for thermoelectric use at high temperatures. Magnetic characterization using modified Arrott plots, Kouvel–Fisher analysis and scaling hypothesis enables determination of the critical exponent, suggesting short-range ferromagnetic interactions or mixed-range magnetic ordering depending on the gelation temperature.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22672-22686"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra01703g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of antibacterial silver nanoparticle-loaded PVA/chitosan microfibers via forcespinning for wastewater disinfection","authors":"Vu Viet Linh Nguyen, H. Long Nguyen, Duc-Quang Hoang and Dai Phu Huynh","doi":"10.1039/D6RA01428C","DOIUrl":"https://doi.org/10.1039/D6RA01428C","url":null,"abstract":"<p >Water pollution has become a serious environmental problem in many countries of Southeast Asia, affecting both civil and industrial wastewater. Various research approaches have been employed to purify wastewater, such as using absorbent membranes for heavy metal ions and dyes as well as disinfection using antimicrobial agents. This study aims to fabricate antibacterial polyvinyl alcohol/chitosan (PVA/CS) microfibers containing silver nanoparticles (Ag-NPs) using the forcespinning method. The results of our systematic investigation indicate that experimental factors such as PVA/CS concentration, microfiber injection needle size, and spin speed directly determine the morphology of the fabricated microfibers. The PVA/CS fibers were fabricated with uniform diameters and well-separated silver nanoparticles. The average diameter was estimated to be around (1.74 ± 0.13) µm at a PVA concentration of 13 wt% in a 50% acetic acid solution, with an inner needle diameter of 0.81 mm and a rotational speed of 15 000 rpm. The antibacterial performance was evaluated following the Vietnamese standard TCVN 6187-2:1996 (ISO 9308-2:1990), targeting <em>Escherichia coli</em> and coliform bacteria in polluted water. We found that the PVA/CS microfibers loaded with Ag-NPs achieved an antibacterial efficiency of 90%. This strongly hints that PVA/CS microfibers loaded with Ag-NPs can potentially be used as water disinfectants. The outcome of this work implies that PVA/CS microfiber membranes containing AgNPs could be a novel filtering material for wastewater disinfection and could be widely used to purify water for improved public health.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22687-22697"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra01428c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electronic structure engineering of phosphorene through transition metal functionalization for toxic gas detection","authors":"Shah Nawaz Khan, Akbar Hussain, Shabeer Ahmad Mian and Joonkyung Jang","doi":"10.1039/D6RA00934D","DOIUrl":"https://doi.org/10.1039/D6RA00934D","url":null,"abstract":"<p >Designing sensitive, selective, and recyclable materials for toxic gas detection is crucial for environmental monitoring and public safety. In this study, density functional theory calculations are employed to systematically investigate the adsorption behavior, electronic structure modulation, charge transfer, optical response, and sensing performance of CO, CO<small>₂</small>, H<small>₂</small>S, and SO<small>₂</small> on cobalt-doped and cobalt-adsorbed phosphorene. Cobalt doping transforms pristine phosphorene from a direct-bandgap semiconductor (1.06 eV) into an indirect-bandgap semiconductor with a reduced bandgap of 0.83 eV, while cobalt adsorption further narrows the bandgap to 0.42 eV. Across all target gases and studied temperatures, the Co-doped configuration exhibits stronger adsorption and moderate charge transfer, which govern the observed bandgap modulation and sensing response, while the Co-adsorbed system shows excessive charge transfer, leading to near-irreversible adsorption. Among the investigated gases, SO<small>₂</small> and CO show the highest sensing responses, whereas CO<small>₂</small> interacts weakly with both surfaces. Based on literature trends, Co-modified phosphorene is expected to exhibit selective responses toward other common gases, such as NH<small>₃</small> and NO<small>₂</small>, with minimal interference from H<small>₂</small>O. Recovery-time analysis indicates rapid and reversible desorption under visible-light irradiation for the Co-doped system. In contrast, the Co-adsorbed system exhibits pronounced charge transfer, leading to strongly bound adsorption that is nearly irreversible. These results suggest that Co-doped phosphorene is a promising candidate for gas sensing based on computational predictions.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22386-22399"},"PeriodicalIF":4.6,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra00934d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New benzochromene-based compounds as potential EGFR-TK inhibitors: synthesis, anti-proliferative activity, molecular docking studies, and ADME profiles","authors":"Mohamed H. Hekal, Abdullah Yahya Abdullah Alzahrani, Saad Alrashdi, Fatma S. M. Abu El-Azm and Yasmeen M. Ali","doi":"10.1039/D6RA02423H","DOIUrl":"https://doi.org/10.1039/D6RA02423H","url":null,"abstract":"<p >In this study, we report the synthesis and biological evaluation of a novel series of benzochromene and benzochromenopyrimidine derivatives employingenaminonitrile compound <strong>1</strong> as a key synthetic precursor. The structures of the synthesized compounds were elucidated using comprehensive analytical and spectroscopic techniques. The antiproliferative activities of the prepared derivatives were evaluated against three cancer cell lines, HCT-116, MCF-7, and HepG2, as well as the normal human lung fibroblast cell line, WI-38, using the MTT assay, with doxorubicin used as the standard reference drug. Among the tested derivatives, compounds <strong>6</strong>, <strong>7</strong>, and <strong>10</strong> demonstrated notable antiproliferative activity against all examined cancer cell lines. In particular, compound <strong>7</strong> exhibited potent cytotoxic effects, with IC<small>₅₀</small> values of 5.98, 6.52, and 8.51 µM against HCT-116, MCF-7, and HepG2 cells, respectively, comparable with that of doxorubicin. Importantly, compound <strong>7</strong> displayed low cytotoxicity toward WI-38 cells, resulting in the highest selectivity index (SI = 6.7). Molecular docking analysis further revealed that compound <strong>7</strong> exhibited the promising binding affinity toward EGFR, with a docking score of −9.06 kcal mol<small>⁻¹</small>, comparable with that of gefitinib. Collectively, these findings highlight compound <strong>7</strong> as a potent EGFR-targeting kinase inhibitor with notable anticancer activity.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22450-22464"},"PeriodicalIF":4.6,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra02423h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Zirconium dioxide-decorated MWCNTs (ZrO2@MWCNTs) nanocomposite as a high-performance electrochemical sensing platform for psychotropic drug analysis","authors":"Dalia A. Aboarayes, Hend S. Magar, Hassan A. M. Hendawy and Rabeay Y. A. Hassan","doi":"10.1039/D6RA01821A","DOIUrl":"https://doi.org/10.1039/D6RA01821A","url":null,"abstract":"<p >Psychotropic medications are widely prescribed for the treatment and management of various psychiatric disorders. However, several of these medications, including carbamazepine (CBZ) and quetiapine (QTP), are associated with significant risks of drug–drug interactions and exhibit narrow therapeutic indices. Consequently, the rapid, sensitive, and selective detection of CBZ and QTP is of critical importance for accurate therapeutic drug monitoring, mitigation of adverse interactions, and optimization of clinical outcomes in psychiatric care. In this regard, a highly sensitive and selective electrochemical sensing platform was developed for the determination of CBZ and QTP based on electrodes modified with zirconium oxide nanoparticle/multi-walled carbon nanotube nanocomposites (ZrO<small>₂</small>@MWCNTs). The electrochemical behaviors of both target analytes were comprehensively characterized using cyclic voltammetry (CV), linear sweep voltammetry (LSV), differential pulse voltammetry (DPV), and electrochemical impedance spectroscopy (EIS). The nanocomposite-modified electrodes exhibited pronounced electrocatalytic activity toward the oxidation of CBZ and QTP, as evidenced by a substantial enhancement in the oxidation peak currents and a marked decrease in their redox potentials. Under optimized experimental conditions, the proposed sensing system demonstrated outstanding analytical performance, achieving limits of detection of 0.01 µM and 0.025 µM for CBZ and QTP, respectively, along with wide linear dynamic ranges spanning 0.05–4022 µM for CBZ and 0.08–4022 µM for QTP. Moreover, the platform displayed excellent selectivity, reproducibility, and reliability and was successfully applied to the quantification of CBZ and QTP in commercial pharmaceutical formulations. The developed ZrO<small>₂</small>@MWCNTs-based electrochemical sensing platform represents a rapid, cost-effective, and efficient approach for psychotropic drug monitoring, with considerable potential for future implementation in pharmaceutical analysis and point-of-care testing (POCT) applications.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22498-22513"},"PeriodicalIF":4.6,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d6ra01821a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tunable gas sensing features of Janus In2STe monolayers: insights from first-principles and multiphysics studies on SO2 interaction","authors":"Raiyan Al Nahean, Md. Raiyan Firoz, Manik Bala and Md Tawabur Rahman","doi":"10.1039/D5RA09962E","DOIUrl":"https://doi.org/10.1039/D5RA09962E","url":null,"abstract":"<p >The detection of hazardous gases plays a critical role in both industrial and healthcare applications. MOS (metal oxide semiconductor) sensors have been extensively studied in gas sensing applications, but they have low selectivity, require higher working temperatures, and use a lot of power. This work investigates the sensing and adsorption properties of hazardous gases (NH<small>₃</small>, SO<small>₂</small>, H<small>₂</small>S, NO<small>₂</small>, HCN, and CO<small>₂</small>) on a Janus In2STe monolayer using first-principles density functional theory (DFT) calculations and COMSOL Multiphysics modeling. First-principles analyses reveal that SO<small>₂</small> is chemisorbed on In<small>₂</small>STe, while the other gases are physisorbed. Among all the adsorbed gases, SO<small>₂</small> exhibits the highest adsorption energy (−0.82 eV), which suggests the strongest interaction with the Janus In<small>₂</small>STe monolayer. The sensor based on this monolayer shows a remarkable chemiresistive sensitivity (93.28 × 10<small>⁶</small>%) and a suitable recovery time (74 seconds) for SO<small>₂</small>, significantly outperforming other gases. Additionally, a sensor incorporating the Janus In<small>₂</small>STe monolayer as the sensing layer was simulated using COMSOL to validate these findings further. At room temperature (RT), Janus In<small>₂</small>STe showed a high response (<em>R</em><small>_a</small>/<em>R</em><small>_g</small>) of 17.62 to 50 ppm of SO<small>₂</small>, an impressive sensitivity of 0.308 ppm<small>⁻¹</small>, and excellent selectivity for SO<small>₂</small> in mixed gas environments, surpassing conventional gas sensors. These results offer valuable insights for the manufacture of low-power-consuming and selective gas sensors and emphasize their potential for predictive modeling in guiding sensor design before synthesis.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 25","pages":" 22627-22640"},"PeriodicalIF":4.6,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/ra/d5ra09962e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}