Nanoscale Advances最新文献_第3页

Cadmium-doped molybdenum nanospheres as emerging energy and environmental electrode materials. 掺镉钼纳米球作为新兴的能源和环境电极材料。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-10-01 DOI: 10.1039/d6na00770h

Muhammad Arshad Kamran, Areej Rani, Wasif Ali, Mansour Alhabradi, Li Chen, Hui Qi Wong, Hung-Ju Yen

引用次数: 0

Influence of ligand denticity and molecular size on surface ligand packing of CdSe/CdS quantum dots: an FTIR-based comparative analysis. 配体密度和分子大小对CdSe/CdS量子点表面配体填充的影响：基于ftir的比较分析。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-10-01 DOI: 10.1039/d6na00490c

Naoki Chihara, Kunisato Kuroi, Minkyo Jung, Fumihiko Fujii

{"title":"Influence of ligand denticity and molecular size on surface ligand packing of CdSe/CdS quantum dots: an FTIR-based comparative analysis.","authors":"Naoki Chihara, Kunisato Kuroi, Minkyo Jung, Fumihiko Fujii","doi":"10.1039/d6na00490c","DOIUrl":"https://doi.org/10.1039/d6na00490c","url":null,"abstract":"Semiconductor quantum dots (QDs) are fluorescent nanoparticles widely used in life science research and optoelectronic applications. For aqueous applications, QDs are commonly solubilized using hydrophilic thiol ligands, including bidentate dithiol compounds. The surface ligand packing density is a key parameter for their use in various applications, such as fluorescence imaging and biosensing, because it influences nanoparticle stability, self-assembly, and interactions with biological environments. However, ligand densities on the surfaces of water-solubilized QDs are difficult to quantify. In this study, we systematically investigated the effects of ligand size and denticity on surface packing using CdSe/CdS QDs functionalized with four hydrophilic thiol ligands: glutathione and an artificial heptapeptide as monodentate models, and dithiothreitol and dihydrolipoic acid as bidentate ligands. The surface ligand densities were comparatively evaluated using infrared (IR) spectroscopy. Although the absolute values of the ligand densities appeared to be overestimated, clear systematic trends were observed: larger or bidentate ligands exhibited lower packing densities. These trends are consistent with steric hindrance and restricted rotational freedom, as supported by geometrical analysis, indicating that bidentate ligands likely adopt extended conformations on the QD surface. These results demonstrate how molecular size and denticity govern ligand packing on aqueous QDs. Despite concerns over Cd toxicity, CdSe-based QDs remain valuable model systems for QD research. The present findings may also provide a useful framework for investigating ligand packing in more environmentally benign QD systems.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13659299/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149182790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Silver nanoparticles as electron mediators in a Z-scheme g-C₃N₄/rhenium complex photocatalyst for CO₂-to-CO reduction. 纳米银作为z -方案g-C3N4/铼络合光催化剂中co -to- co还原的电子介质。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-10-01 DOI: 10.1039/d6na00399k

Phuong N Nguyen, Linh Chi Nguyen, Long V Le, Chinh Hoang Tran, Tuan M Nguyen

{"title":"Silver nanoparticles as electron mediators in a Z-scheme g-C3N4/rhenium complex photocatalyst for CO2-to-CO reduction.","authors":"Phuong N Nguyen, Linh Chi Nguyen, Long V Le, Chinh Hoang Tran, Tuan M Nguyen","doi":"10.1039/d6na00399k","DOIUrl":"https://doi.org/10.1039/d6na00399k","url":null,"abstract":"A hybrid photocatalyst g-C3N4/Ag/Re, comprising silver nanoparticle (AgNP) modified graphitic carbon nitride (g-C3N4/Ag) nanosheets and [Re(CO)3(2,2'-bipyridine-4,4'-dicarbonyl acid)Cl], was successfully constructed. Compared with g-C3N4/Re, g-C3N4/Ag/Re exhibits enhanced photocatalytic CO2-to-CO conversion under visible-light irradiation, demonstrating that AgNPs improve the interfacial interaction between g-C3N4 and the Re complex. The turnover number (TON) for CO of g-C3N4/Ag/Re reaches 70.60 at 150 min, representing 7.60- and 1.31-fold increases compared with the Re complex and g-C3N4/Re, respectively. The CO selectivity of g-C3N4/Ag/Re and g-C3N4/Re is determined to be 94.5% and 94.8%, respectively. These results indicate that AgNP modification enhances the visible-light absorption of g-C3N4, promotes charge separation, and facilitates interfacial electron transfer from g-C3N4 to the Re complex. The photocatalytic mechanism of g-C3N4/Ag/Re is proposed to follow a Z-scheme-like charge-transfer pathway, in which g-C3N4 acts as the light-harvesting component, the Re complex serves as a CO2 reduction site, and AgNPs function as electron mediators. This study provides a promising strategy for developing highly efficient photocatalysts for CO2 reduction.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13628777/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149111899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Near-infrared light-controlled catalytic hairpin assembly fluorescent biosensor for the sensitive and specific detection of fibroblast activation protein. 近红外光控催化发夹组合荧光生物传感器用于成纤维细胞活化蛋白的灵敏和特异性检测。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-09-30 DOI: 10.1039/d6na00437g

Jiayi Wu, Xingchun Zheng, Jinhua Huang, En Chen

{"title":"Near-infrared light-controlled catalytic hairpin assembly fluorescent biosensor for the sensitive and specific detection of fibroblast activation protein.","authors":"Jiayi Wu, Xingchun Zheng, Jinhua Huang, En Chen","doi":"10.1039/d6na00437g","DOIUrl":"https://doi.org/10.1039/d6na00437g","url":null,"abstract":"Fibroblast activation protein (FAP) is significantly upregulated in activated cardiac fibroblasts after myocardial infarction, and its serum concentration is negatively correlated with cardiac function, infarct size, and ischemia score. It is an ideal biomarker for early diagnosis and prognosis evaluation of cardiovascular disease. In this work, a fluorescent biosensor based on a near-infrared light-controlled catalytic hairpin assembly (CHA) signal amplification strategy was developed for highly sensitive and specific detection of FAP. First, upconversion nanoparticles (UCNPs) are synthesized, and then the surface of the UCNP is modified with sodium citrate via electrostatic adsorption to introduce carboxyl groups, resulting in the formation of carboxyl-functionalized UCNPs. Finally, they were covalently coupled with the photo-controlled hairpin probe (H1) through amide condensation. Under 808 nm illumination, UCNPs emit ultraviolet light to cleave the photocleavable (PC) linker of H1, exposing the S1 binding site. Competitive displacement of free S1 by target FAP initiates CHA cycle amplification, achieving significant recovery of Cy5 fluorescence. Under optimal conditions, the biosensor exhibited a good linear response to FAP, with a detection range of 0.5-6 ng mL-1 and a limit of detection as low as 0.384 ng mL-1. The results of the human serum spiked recovery experiment revealed a recovery rate of 98.2% to 103.4%, with an RSD of less than 4.6%. The constructed biosensor has the benefits of high sensitivity, specificity, good stability, and resistance to matrix interference, demonstrating good potential for application in FAP-related detection.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13624721/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149111830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Photocatalytic degradation of malachite green over a Fe₃O₄/ZnO S-scheme heterojunction: experimental and DFT insights. Fe3O4/ZnO S-scheme异质结光催化降解孔雀石绿：实验和DFT见解。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-09-30 DOI: 10.1039/d6na00621c

Navneet Kaur, Ahmad F Hama Sdiq, Hani K Ismail, Rahul Saxena, Subhashree Ray, Harvinder Singh Sohal, Haesook Han, Aliyeva Sevda Hasan, Pradip K Bhowmik, Manvinder Kaur

{"title":"Photocatalytic degradation of malachite green over a Fe3O4/ZnO S-scheme heterojunction: experimental and DFT insights.","authors":"Navneet Kaur, Ahmad F Hama Sdiq, Hani K Ismail, Rahul Saxena, Subhashree Ray, Harvinder Singh Sohal, Haesook Han, Aliyeva Sevda Hasan, Pradip K Bhowmik, Manvinder Kaur","doi":"10.1039/d6na00621c","DOIUrl":"10.1039/d6na00621c","url":null,"abstract":"Using a combination of computational and experimental methods, a magnetic Fe3O4/ZnO S-scheme heterostructure was established for the effective photocatalytic degradation of malachite green (MG). A mesoporous heterostructure with improved light absorption, effective charge separation, and outstanding magnetic recoverability was confirmed by the thorough characterization of the catalyst's structural, optical, magnetic, and electrochemical properties. By adjusting the irradiation source, catalyst dosage, pH, and coexisting ions, the photocatalytic performance was maximized. The catalyst reached 96.58 ± 0.34% degradation with a pseudo-first-order rate constant of 0.0322 ± 0.0056 min-1 under ideal conditions of 30 mg L-1 catalyst and 200 mg L-1 MG at pH 3 under UV light. While VSM analysis showed an adequate magnetic response for easy catalyst separation, electrochemical investigations also indicated enhanced interfacial charge transfer. Density functional theory (DFT) simulations at the B3LYP/6-311G(d) level indicated an energy gap of 1.5259 eV for MG and identified aromatic rings and electron-rich nitrogen atoms as the preferred locations for oxidative attack, offering molecular-level insights into the degradation mechanism. A structure-reactivity link between MG and Fe3O4/ZnO was revealed by the combined experimental and theoretical data. This work offers a potential approach to sustainable wastewater cleanup by integrating DFT analysis with a recyclable Fe3O4/ZnO S-scheme heterostructure.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13673664/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149216061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Phase-controlled growth of Ni or Ni₂Si nanoparticles from NiCl₂-modified polycarbosilanes: understanding the role of solvents in the reaction medium. 从nicl2修饰的聚碳硅烷中相控生长Ni或Ni2Si纳米颗粒：了解溶剂在反应介质中的作用。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-09-29 DOI: 10.1039/d6na00574h

Gabriel Soldi de Souza, Marwan Ben Miled, Eduardo Rosado, S S Lokesh Vendra, Severine Barcina, Pierre Carles, Ricardo Machado, Yuji Iwamoto, Assil Bouzid, Aurélien Habrioux, Olivier Masson, Samuel Bernard

引用次数: 0

Design of nanocrystalline nickel oxide for detection of triethylamine and fish spoilage monitoring. 纳米晶氧化镍用于三乙胺检测及鱼类腐败监测的设计。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-09-29 DOI: 10.1039/d6na00686h

Reinaldo S Theodoro, Gustavo S M Santos, Henrique S Gropelo, Breno O Martins, Tarcísio M Perfecto, Diogo P Volanti

{"title":"Design of nanocrystalline nickel oxide for detection of triethylamine and fish spoilage monitoring.","authors":"Reinaldo S Theodoro, Gustavo S M Santos, Henrique S Gropelo, Breno O Martins, Tarcísio M Perfecto, Diogo P Volanti","doi":"10.1039/d6na00686h","DOIUrl":"https://doi.org/10.1039/d6na00686h","url":null,"abstract":"Fish and seafood freshness can be monitored through volatile organic compounds (VOCs) released during spoilage, especially volatile nitrogenous compounds (VNCs) such as triethylamine (TEA). Consuming spoiled seafood can lead to serious health issues such as food poisoning, gastrointestinal problems, and intoxication, emphasising the importance of accurate real-time monitoring techniques. P-type semiconducting metal oxides (SMO x ), particularly pristine binary materials, are attractive candidates for gas sensing due to their low cost and ease of synthesis. In this work, we demonstrated that the crystallite and particle sizes of nickel(ii) oxide (NiO) nanoparticles strongly affect TEA sensing performance. NiO nanoparticles annealed at 500 °C (NiO-500) showed the best sensor response (233.7 ± 9.3%) to 100 ppm TEA at 300 °C under dry air, with excellent repeatability and long-term stability. The sensor achieved experimental and theoretical detection limits of 1 ppm and 125 ppb, respectively. The NiO-500 sensor was subsequently used to monitor the spoilage of Nile tilapia under room-temperature and refrigerated storage conditions. At room temperature, VOC emissions were detected after 22 h, primarily from VNCs such as trimethylamine (TMA), indicating rapid spoilage. In contrast, refrigerated samples showed only very low VNC emissions after 6 days of storage. These findings highlight the potential of pristine SMO x -based gas sensors as simple, low-cost, and viable alternatives for monitoring the freshness of fish and seafood.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13650748/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149167247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Evaluation of a highly stable biogenic palladium nanocatalyst for industrially relevant and sustainable nitro reduction. 一种高度稳定的生物源钯纳米催化剂的评价，用于工业相关和可持续的硝化还原。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-09-28 DOI: 10.1039/d6na00568c

Hemal B Rathod, Yashasvi N Desai, Paresh N Patel

{"title":"Evaluation of a highly stable biogenic palladium nanocatalyst for industrially relevant and sustainable nitro reduction.","authors":"Hemal B Rathod, Yashasvi N Desai, Paresh N Patel","doi":"10.1039/d6na00568c","DOIUrl":"10.1039/d6na00568c","url":null,"abstract":"The catalytic reduction of nitroarenes to aromatic amines is an important transformation for environmental remediation and industrial production of valuable chemicals. In this study, we report the use of a biogenic palladium nanoparticle (AtPdNP) synthesized by the Aspergillus trinidadensis VM ST01' OL587588 fungus for the highly efficient and selective reduction of various nitro compounds. The reduction reactions are successfully carried out in a green aqueous medium at room temperature under mild conditions with sodium borohydride (NaBH4) as the hydride source. The AtPdNP catalyst shows good functional group tolerance over a broad range of aromatic ring systems, including monocyclic, bicyclic, polycyclic and heterocyclic scaffolds. The catalyst exhibits excellent conversions (90-100%) and high isolated yields (80-95%) within short reaction times of 30 to 60 min. Additionally, the AtPdNP shows remarkable chemoselectivity, which enabled the efficient reduction of halogen-substituted nitroarenes without any unwanted side reaction of dehalogenation. Importantly, it shows excellent chemoselectivity between ketone/aldehyde and nitro groups by reducing only the nitro functionality using hydrogen gas. Besides catalytic efficiency, the heterogeneous AtPdNP demonstrates outstanding practical stability with high catalytic activity (>90% conversion and >80% isolated yields) throughout 10 successive reaction cycles. The catalyst also retains its intrinsic activity over a 12 month storage period under ambient conditions. Extreme thermo-mechanical stress studies show no leaching of palladium into the aqueous phase, demonstrating the strong anchoring of Pd nanoparticles within the fungal biomass matrix. Overall, the AtPdNP catalyst is a robust, sustainable and highly reliable heterogeneous platform for selective reduction of nitroaromatics.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13670218/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149216501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Laser-assisted p-PANI/n-CdS/p-Si dual-heterojunction architecture for UV/Vis/NIR wavelength detection. 激光辅助p-PANI/n-CdS/p-Si双异质结结构用于UV/Vis/NIR波长检测。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-09-28 DOI: 10.1039/d6na00662k

Shahad Raji, Ethar Yahya Salih, Asaad A H AlZubaidi, Mohammed Haider Sami

{"title":"Laser-assisted p-PANI/n-CdS/p-Si dual-heterojunction architecture for UV/Vis/NIR wavelength detection.","authors":"Shahad Raji, Ethar Yahya Salih, Asaad A H AlZubaidi, Mohammed Haider Sami","doi":"10.1039/d6na00662k","DOIUrl":"10.1039/d6na00662k","url":null,"abstract":"In this article, a novel p-PANI/n-CdS/p-Si dual-heterostructured photodetector is constructed using combined pulsed-laser-deposited CdS and localized laser-assisted coated PANI, enabling binary independently photo-active interfaces in a single heterojunction design. The microstructural and optical examination demonstrated successful CdS and PANI formation with optical bandgaps of 2.37 eV and 1.67 eV, respectively. The intended dual-junction design revealed pronounced rectification profiles, with ratios of 9.1 and 6.7 for p-PANI/n-CdS and n-CdS/p-Si, respectively. The former exhibited an enhanced photo-detection mechanism at 460 nm with responsivity and detectivity of 45.82 mA W-1 and 8.5 × 1010 Jones, respectively, while the latter demonstrated values of 417.75 mA W-1 and 2.58 × 1011 Jones, respectively, at 530 nm, along with remarkable performance in the NIR region (808 nm) owing to the p-Si wafer contribution. Both considered heterostructures exhibited excellent linear power dependency, with R 2 ≈ 1. The dual-heterostructure demonstrated a rapid switching profile, with rise/fall times of 79/88 ms and 82/87 ms, respectively; the operational durability of the intended device revealed outstanding performance, retaining 93.7% and 87% for p-PANI/n-CdS and n-CdS/p-Si, respectively, over four weeks. The synergistic operation of the dual-heterostructure enables effective carrier separation and wavelength selection in the UV, Vis, and NIR regions, allowing an effective workflow for emerging high-performance multi-wavelength photo-detection based on hybrid organic/inorganic semiconductor design.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13617752/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149075544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study. Ti/Sn双功能化碳纳米洋葱对大气气体气敏性能的第一性原理研究：DFT研究。

IF 6.3 3区材料科学

Nanoscale Advances Pub Date : 2026-09-28 DOI: 10.1039/d6na00369a

Tabe N Ntui, Joy O Uket, David John, Francisca Bassey, Abosede Adejoke Badeji

{"title":"First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study.","authors":"Tabe N Ntui, Joy O Uket, David John, Francisca Bassey, Abosede Adejoke Badeji","doi":"10.1039/d6na00369a","DOIUrl":"10.1039/d6na00369a","url":null,"abstract":"This study explores the gas-sensing capabilities of Ti/Sn dual-functionalized carbon nano-onion (TiSn@CNO) nanostructured systems by density functional theory (DFT) using the B3LYP-D3/Def2-SVP computational approach. The electronic analysis of the pristine and functionalized derivatives reveals a systematic decrease in the HOMO-LUMO energy gap (ΔE) from 1.918 eV (pristine CNO) to 1.714 eV (Sn@CNO), 1.400 eV (Ti@CNO), and 1.389 eV (TiSn@CNO), indicating an increase in electronic responsiveness with metal addition. When a gas is adsorbed on TiSn@CNO, the energy gaps of TiSn@CNO are further reduced to around 1.277 eV. Based on the interacting gas, the CO-TiSn@CNO system exhibited the most significant ΔE decrease (1.277 eV), while the NO2-TiSn@CNO system exhibited the most significant increase (1.603 eV), depicting that the device responds to these gases differently. The results of the adsorption energy show that all surface interactions are thermodynamically favourable, with a range of -0.020243 to -0.107616 a.u. Weak adsorption is observed with CH4 -, and CO2 -, while strong adsorption is obtained for the H2O-, H2S-, and NH3-TiSn@CNO systems. In general, the energy gap results, together with the negative adsorption energies, confirm that these systems are thermodynamically favourable for potential application in atmospheric gas sensors.","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" ","pages":""},"PeriodicalIF":6.3,"publicationDate":"2026-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13617450/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149075494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0