{"title":"Silver-atom catalysts boosted nitrogen-doped MoS2 for chemiresistive NO2 gas sensor","authors":"Ashok Kumar , Suraj Barala , Akash Popat Gutal , Atul G. Chakkar , Pradeep Kumar , Manikandan Paranjothy , Mahesh Kumar","doi":"10.1016/j.snb.2025.137839","DOIUrl":"10.1016/j.snb.2025.137839","url":null,"abstract":"<div><div>MoS<sub>2</sub> has elicited notable interest as a promising material for gas sensing applications. The pristine MoS<sub>2</sub> is still encumbered by drawbacks such as low response, large response time, and a propensity for weak adsorption of target gases, which can impede its effectiveness in practical applications. To address these challenges, this study investigates the functionalization of nitrogen-doped MoS<sub>2</sub> with silver nanoparticles to improve its sensing performance for NO<sub>2</sub> gas. MoS<sub>2</sub> nanosheets were synthesized through chemical vapor deposition and subsequently subjected to nitrogen plasma treatment to facilitate doping. We evaluated the gas sensing performance of pristine MoS<sub>2</sub>, Ag-decorated MoS<sub>2</sub>, nitrogen-doped MoS<sub>2</sub>, and Ag-decorated nitrogen-doped MoS<sub>2</sub> (Ag-N-MoS<sub>2</sub>) specifically for NO<sub>2</sub> gas sensing. The Ag-N-MoS<sub>2</sub> configuration demonstrated a response that was nearly double that of pristine MoS<sub>2</sub> at 100 °C, demonstrating the benefits of this dual enhancement strategy. Additionally, selectivity tests revealed the sensor's capacity to distinguish NO<sub>2</sub> from other gases. To reinforce our experimental results, density functional theory (DFT) calculations were conducted, confirming the improved electronic properties achieved through nitrogen doping and Ag NP functionalization. This research underscores the potential of Ag-N-MoS<sub>2</sub> as a formidable platform for sophisticated gas sensors, addressing crucial environmental monitoring requirements while surmounting the intrinsic limitations of pristine MoS<sub>2</sub>.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137839"},"PeriodicalIF":8.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiong Zhao , Ying Deng , Kaiyuan Liu , Jiating Xiao , Haohua Ren , Sha Ou , Beibei Kou , Shuai Wu , Zuquan Hu , Ying Peng
{"title":"Proximity-induced amplification cascade for accurate and sensitive colorimetric detection of tumor-derived exosomes","authors":"Xiong Zhao , Ying Deng , Kaiyuan Liu , Jiating Xiao , Haohua Ren , Sha Ou , Beibei Kou , Shuai Wu , Zuquan Hu , Ying Peng","doi":"10.1016/j.snb.2025.137832","DOIUrl":"10.1016/j.snb.2025.137832","url":null,"abstract":"<div><div>Tumor-derived exosomes have garnered immense interest as potential molecular markers for noninvasive diagnosis, treatment, and prognostic evaluation of cancer. Herein, we have reported a proximity-induced amplification cascade for achieving accurate and sensitive colorimetric detection of tumor-derived exosomes. Specifically, the proximity hybridization effect triggered by the binding of two aptamers to the adjacent proteins on the surface of the target exosomes will lead to the release of the trigger strand, initiating a cascade of subsequent three-way catalytic hairpin assembly and rolling circle amplification reactions. Consequently, a substantial amount of single-strand DNA will be generated, which can bind to numerous DNA- Pt@AuNPs signal probes and be efficiently captured by the multivalent capture interface, leading to dramatically intensified colorimetric signals for sensitive detection of tumor-derived exosomes. Benefiting from the synergy of multiple signal amplification strategies, a detection limit as low as 194 particles μL<sup>−1</sup> has been achieved. In addition, the dual-molecular recognition enabled by proximity effect endows the sensing platform with excellent selectivity to distinguish target exosomes from other interfering exosomes, cell fragments and proteins. Notably, the proposed sensing platform can be successfully applied to the detection of targets in serum samples and can distinguish between MUC1/EpCAM-positive breast cancer patients from healthy individuals, highlighting its promising potential in clinical cancer diagnosis.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137832"},"PeriodicalIF":8.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xinyu Li , Caifeng Liu , Junping Wang , Caixia Yin , Fangjun Huo
{"title":"Hypoxia and viscosity Co-controlled fluorescence probe for signal amplification imaging of early hypoxia-related diseases","authors":"Xinyu Li , Caifeng Liu , Junping Wang , Caixia Yin , Fangjun Huo","doi":"10.1016/j.snb.2025.137835","DOIUrl":"10.1016/j.snb.2025.137835","url":null,"abstract":"<div><div>Hypoxia, the phenomenon of decline of oxygen levels in tissues, is a key feature of many diseases and exacerbates the progression of some. At the same time, prolonged hypoxia can cause mitochondrial autophagy and promote viscosity. Therefore, fluorescent probes for detecting hypoxia have been widely reported. However, most of the fluorescence probes used for hypoxia detection have low signal amplification. Therefore, we developed a novel fluorescence probe <strong>NF</strong> that is co-regulated by hypoxia and viscosity. The probe is capable of rapid response (100 s) with hypoxia marker nitroreductase (NTR) and is capable of signal amplification after viscosity response. Moreover, <strong>NF</strong> was the first to detect hypoxia in early alcoholic liver injury mice (predate histopathological analysis) and hypoxia in early rheumatoid arthritis.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137835"},"PeriodicalIF":8.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Selma B. Belfakir , Everardo R. Rodriguez-Rodriguez , Sandra W. Thrane , Anne Ljungars , Winnie E. Svendsen , Andreas H. Laustsen , Georgina M.S. Ross
{"title":"Leveraging cellulose-binding domains to orient and immobilize single-domain antibodies onto paper-based immunoassays","authors":"Selma B. Belfakir , Everardo R. Rodriguez-Rodriguez , Sandra W. Thrane , Anne Ljungars , Winnie E. Svendsen , Andreas H. Laustsen , Georgina M.S. Ross","doi":"10.1016/j.snb.2025.137833","DOIUrl":"10.1016/j.snb.2025.137833","url":null,"abstract":"<div><div>Lateral flow assays (LFAs) are useful tools for detecting antigens at the point of care, but their performance can be further enhanced by leveraging newer antibody formats. Among these, single-domain antibodies (sdAbs) stand out for their stability, low-cost production, and ability to access cryptic epitopes, offering distinct advantages over traditional immunoglobulins (IgGs). However, the small size of sdAbs hinders their effective passive adsorption onto nitrocellulose membranes, a critical step affecting LFA performance. Fusing a monomeric or dimeric format of sdAbs with cellulose-binding domains (CBDs) addresses this challenge by enabling controlled and oriented immobilization onto cellulose-based substrates. Here, we developed an sdAb-based sandwich LFA that can detect the glycosyltransferase subdomain (GTD) of <em>Clostridioides difficile</em> toxin B (TcdB). To the best of our knowledge, this represents the first example of a sandwich format LFA that uses sdAb-CBD fusion proteins as the test line and sdAb dimers conjugated to gold nanoparticles for detection. The assay has a detection limit of 0.025 µg/mL (0.397 µM) of GTD when spiked in running buffer, thereby outperforming an analogous approach relying on passive adsorption methods in terms of both sensitivity and specificity. The prototype LFA successfully detected TcdB in spiked human fecal samples down to 1 µg/mL (3.7 µM), demonstrating its potential for point-of-care qualitative and (semi)quantitative diagnostic applications.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137833"},"PeriodicalIF":8.0,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Wenchao Geng , Linsheng Xue , Zhiyi Yan , Xinxin Yuan , Jiangying Ji , Ruiying Yang
{"title":"Dual-mode photoelectrochemical/colorimetric sensor for CTCs detection based on seaurchin-like LaNiCo/Pd nanozymes and Exo-DNAzyme cascade program","authors":"Wenchao Geng , Linsheng Xue , Zhiyi Yan , Xinxin Yuan , Jiangying Ji , Ruiying Yang","doi":"10.1016/j.snb.2025.137837","DOIUrl":"10.1016/j.snb.2025.137837","url":null,"abstract":"<div><div>Circulating tumor cells (CTCs) as a new biomarker of liquid biopsy, play an important role in the early diagnosis and dynamic monitoring of cancer, and their precise detection method has attracted increasing attention. Herein, an ultrasensitive and accurate photoelectrochemical (PEC)/visual colorimetric (VCL) dual-mode aptasensing platform is developed for CTCs assay based on lanthanum-doped seaurchin NiCo<sub>2</sub>O<sub>4</sub> decorated with palladium (LaNiCo/Pd) nanozymes and Exo-DNAzyme cascade multisignal program. The as-synthesized LaNiCo/Pd nanozymes can not only be used as a multifunctional signal amplifier to significantly weaken the photocurrent of TiO<sub>2</sub> nanospheres, but also efficiently catalyze the 3,3′,5,5′-tetramethylbenzidine (TMB) visual color reaction. The precise identification of aptamer-targeted CTCs not only improves detection specificity, but also activates the cascade amplification of ExoIII and Zn<sup>2+</sup>-DNAzyme. By integrating LaNiCo/Pd nanozymes with Exo-DNAzyme, lower detection limits of 7 and 22 cells/mL for PEC and VCL analysis for A549 cells are achieved. The established aptasensor also effectively distinguishes cancer patients from healthy persons (<em>P</em> < 0.05), indicating the significant potential in early clinical diagnosis. Overall, the developed dual-mode PEC/VCL aptasensing platform as a simple and powerful strategy can meet the on-site point-of-care testing and precise laboratory analysis of CTCs.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137837"},"PeriodicalIF":8.0,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jijo Easo George , Jenil Mange , Shomdutta Roy, Savita Kumari, Ramiz Raza, Riddha Manna, Debjani Paul
{"title":"Rapid and high-throughput generation of agarose and gellan droplets by pump-free microfluidic step emulsification","authors":"Jijo Easo George , Jenil Mange , Shomdutta Roy, Savita Kumari, Ramiz Raza, Riddha Manna, Debjani Paul","doi":"10.1016/j.snb.2025.137834","DOIUrl":"10.1016/j.snb.2025.137834","url":null,"abstract":"<div><div>Step emulsification generates droplets by a sharp change in confinement. It has emerged as a promising alternative to flow-focusing technology for high-throughput generation of droplets. Here we report a step emulsification technique consisting of two successive pipetting steps to generate more than 100,000 droplets from viscous hydrogel solutions in 5 min and using only 15 µL sample volume. We generated, on average, 1,17,556 <span><math><mrow><mo>±</mo><mspace></mspace></mrow></math></span> 10,299 (mean <span><math><mrow><mo>±</mo><mspace></mspace></mrow></math></span> SEM) and 1,75,704 <span><math><mrow><mo>±</mo><mspace></mspace></mrow></math></span> 8771 droplets using agarose (0.1 % w/v) and gellan (0.7 % w/v) respectively. We also generated water droplets with 9 µm diameter which has rarely been reported using step emulsification. Further, we encapsulated red blood cells (RBC) or reaction mixtures (such as nucleic acids) inside droplets generated by our pump-free technique. Finally, we successfully demonstrated DNA amplification from the malarial parasite <em>P. falciparum</em> and a SARS-CoV-2 plasmid inside these droplets using loop-mediated isothermal amplification (LAMP). The ability to (a) generate droplets by step emulsification from a viscoelastic dispersed phase with a higher range of viscosities than what has been reported earlier, (b) generate > 100,000 hydrogel droplets from a very small sample volume within 5 min, (c) successfully encapsulate cells or a biological reaction mixture during droplet generation, and (d) perform DNA amplification within these hydrogel droplets, opens up possibilities of many point-of-care applications of this platform technology.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137834"},"PeriodicalIF":8.0,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Efficient detection of triethylamine by In2O3@Co3O4 core-shell nanofibers synthesized by coaxial electrospinning","authors":"Qingqing Xie , Miao Liu , Buting Sun , Peng Song","doi":"10.1016/j.snb.2025.137831","DOIUrl":"10.1016/j.snb.2025.137831","url":null,"abstract":"<div><div>Based on the absolute superiority and synergistic effect of nanostructures and p-n heterostructures in the gas sensing process, In<sub>2</sub>O<sub>3</sub>@Co<sub>3</sub>O<sub>4</sub> core-shell nanofibers (CSNFs) were synthesized by the advanced coaxial electrospinning process. Through a series of characterization tests, it is confirmed that nanofibers with clear core-shell structure and unique heterogeneous interface have been synthesized in this study. In order to prove its application value in the field of sensing, its gas sensing performance was systematically studied. The test results show that the In<sub>2</sub>O<sub>3</sub>@Co<sub>3</sub>O<sub>4</sub> CSNFs gas sensor has excellent selectivity for triethylamine (TEA). At 120 °C, the response value to 50 ppm TEA reached 40.5, which was 13.5 times that of pure In<sub>2</sub>O<sub>3</sub> nanofibers. Additionally, the sensor has superior reproducibility and rapid response recovery ability (7 s/4 s). This is mainly because of the good permeability of the porous core-shell structure and the electron transfer between p-n heterojunctions. The sensing sensitization mechanism of In<sub>2</sub>O<sub>3</sub>@Co<sub>3</sub>O<sub>4</sub> CSNFs is explained in detail by combining the sensing mechanism model and density functional theory (DFT) calculation. This study provides useful reference and inspiration for the design and preparation of high-performance sensors, and promotes the development and innovation of sensor technology.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137831"},"PeriodicalIF":8.0,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143853792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Simultaneous detection for breast cancer-associated cell-free DNA and microRNA using multiplex CRISPR Cas12a/Cas13a system","authors":"Min Yu Choi, Izzati Haizan, Jin-Ha Choi","doi":"10.1016/j.snb.2025.137830","DOIUrl":"10.1016/j.snb.2025.137830","url":null,"abstract":"<div><div>Cell-free DNAs (cfDNAs) and microRNAs (miRNAs) have garnered significant attention in the biomedical field due to their abnormal expression levels associated with a wide range of diseases, including cancers. However, their concentration in bodily fluids is typically low and diagnosing a specific disease solely by measuring a single nucleic acid biomarker presents considerable challenges. In this study, we have achieved more accurate diagnosis of breast cancer by presenting a multiplex sensing system for breast cancer-derived cfDNA and miRNA, leveraging CRISPR-Cas12a and CRISPR-Cas13a sensing strategies. In this system, CRISPR-Cas12a and CRISPR-Cas13a are selectively activated by the target breast cancer gene 1 (BRCA1) and miRNA-10b, respectively, resulting in <em>trans</em>-cleavage reactions on FAM-tagged ssDNA and ROX-tagged ssRNA immobilized on the surface of gold nanorods (AuNRs). Subsequently, the quenched fluorescent probes transition to dequenching states, enabling the measurement of fluorescent signals according to FAM and ROX signifies the presence of BRCA1 and miRNA-10b, respectively. The proposed simultaneous multiple detection system demonstrates high sensitivity and rapid detection (< 1 h) for both cfDNA and miRNA, achieved through straightforward enzymatic cleavage reactions. We hope that the proposed proof-of-concept multiplex detection system for both nucleic acids will pave the way for an early and accurate diagnosis of numerous diseases.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137830"},"PeriodicalIF":8.0,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yonghwan Kim , Youngjun Seo , Jaeheung Kim , Hyunji Kim , Jae Won Jang , Hyo Gi Jung , Dongsung Park , Hongrae Kim , Sang Won Lee , Jeong Hoon Lee , Ji-Won Shin , Ok Hee Jeon , Kyo Seon Hwang , Dongtak Lee , Dae Sung Yoon
{"title":"Molecularly imprinted polymer-based electrochemical sensor for IL-6 detection with senescence cell models","authors":"Yonghwan Kim , Youngjun Seo , Jaeheung Kim , Hyunji Kim , Jae Won Jang , Hyo Gi Jung , Dongsung Park , Hongrae Kim , Sang Won Lee , Jeong Hoon Lee , Ji-Won Shin , Ok Hee Jeon , Kyo Seon Hwang , Dongtak Lee , Dae Sung Yoon","doi":"10.1016/j.snb.2025.137805","DOIUrl":"10.1016/j.snb.2025.137805","url":null,"abstract":"<div><div>Interleukin-6 (IL-6) is a multifunctional cytokine that plays a key role in driving proinflammatory responses in a wide range of acute, chronic, and infectious diseases. Therefore, it is of practical importance to monitor the IL-6 level of individuals in disease diagnosis and healthcare. Currently, there is an urgent need for developing rapid, cost-effective diagnostic and prognostic sensing systems. Herein, we developed a molecularly imprinted polymer (MIP)-based electrochemical sensor for IL-6 detection. The results showed that the MIP sensor demonstrated high sensitivity in the trace of IL-6 concentration, with a limit of detection of 31.3 fM and a wide dynamic range of 100 fg/mL to 1 μg/mL. Moreover, the MIP sensors are highly selective for IL-6, compared to other inflammatory cytokines (Interleukin-1β, transforming growth factor-β3, and tumor necrosis factor-α) and various interfering biomolecules (glucose, human serum albumin, fibrinogen, and lactic acid). We also confirmed that the MIP sensors maintained robust stability over three weeks without appreciable deterioration. The performance of the MIP sensors was validated using a lipopolysaccharide-induced cellular senescence model, emphasizing its potential as a point-of-care tool for IL-6 monitoring. The results suggest that our MIP-based IL-6 sensor could serve as an effective point-of-care tool in quantifying age-related physiological changes and monitoring low-grade systemic inflammation.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137805"},"PeriodicalIF":8.0,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847018","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ya Wang, Caiyun Liu, Longyu Ren, Mengmeng Xie, Yan Wang, Hongyan Xu
{"title":"Two-step hydrothermal synthesis of α-MoO3@ZIF-8 nanoswords: An effective strategy to improve the selectivity and response value of ammonia detection","authors":"Ya Wang, Caiyun Liu, Longyu Ren, Mengmeng Xie, Yan Wang, Hongyan Xu","doi":"10.1016/j.snb.2025.137728","DOIUrl":"10.1016/j.snb.2025.137728","url":null,"abstract":"<div><div>The α-MoO<sub>3</sub> nanoswords were successfully synthesized on Al<sub>2</sub>O<sub>3</sub> ceramic tubes via a hydrothermal method. Subsequently, α-MoO<sub>3</sub>@ZIF-8 composites were fabricated in a second hydrothermal synthesis step, utilizing the α-MoO<sub>3</sub> nanoswords as the core. The ZIF-8 material's multistage microporous structure enables selective gas screening, effectively blocking the contact between sensitive materials and interfering gases. Gas-sensing experimental results indicated that the α-MoO<sub>3</sub>@ZIF-8 composite exhibited a significantly enhanced selectivity towards the target gas (NH<sub>3</sub>) compared to pure α-MoO<sub>3</sub>. Specifically, the response value to TEA decreased from 116.0 to 7.4, while the response value to NH<sub>3</sub> increased from 20.3 to 36.5. To elucidate the gas-sensing mechanism of the α-MoO<sub>3</sub>@ZIF-8 composite, molecular dynamics (MD) simulations and grand canonical Monte Carlo (GCMC) method were conducted to investigate the gas adsorption properties of ZIF-8. Additionally, the adsorption of NH<sub>3</sub> by both α-MoO<sub>3</sub> and α-MoO<sub>3</sub>@ZIF-8 was studied using density functional theory (DFT) simulations. These simulations revealed that the adsorption of NH<sub>3</sub> on both materials is a chemisorption process. Furthermore, the interaction of NH<sub>3</sub> with the material surfaces was characterized using partial density of states (PDOS), charge density difference, and Hirshfeld charge analysis.</div></div>","PeriodicalId":425,"journal":{"name":"Sensors and Actuators B: Chemical","volume":"439 ","pages":"Article 137728"},"PeriodicalIF":8.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143847039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}