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DFT calculation for organic semiconductor-based gas sensors:Sensing mechanism,dynamic response and sensing materials
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作者 Zhongchao Zhou Jian Song +5 位作者 Yinghao Xie Yuqian Ma Hong Hu Hui Li Lei Zhang Charles H.Lawrie 《Chinese Chemical Letters》 2025年第6期108-118,共11页
Organic semiconductor materials have demonstrated extensive potential in the field of gas sensors due to the advantages including designable chemical structure,tunable physical and chemical properties.Through density ... Organic semiconductor materials have demonstrated extensive potential in the field of gas sensors due to the advantages including designable chemical structure,tunable physical and chemical properties.Through density functional theory(DFT)calculations,researchers can investigate gas sensing mechanisms,optimize,and predict the electronic structures and response characteristics of these materials,and thereby identify candidate materials with promising gas sensing applications for targeted design.This review concentrates on three primary applications of DFT technology in the realm of organic semiconductor-based gas sensors:(1)Investigating the sensing mechanisms by analyzing the interactions between gas molecules and sensing materials through DFT,(2)simulating the dynamic responses of gas molecules,which involves the behavior on the sensing interface using DFT combined with other computational methods to explore adsorption and diffusion processes,and(3)exploring and designing sensitive materials by employing DFT for screening and predicting chemical structures,thereby developing new sensing materials with exceptional performance.Furthermore,this review examines current research outcomes and anticipates the extensive application prospects of DFT technology in the domain of organic semiconductor-based gas sensors.These efforts are expected to provide valuable insights for further indepth exploration of DFT applications in sensor technology,thereby fostering significant advancements and innovations in the field. 展开更多
关键词 Density functional theory(DFT) Organic semiconductor-based gas sensors sensing mechanism Dynamic response sensing materials
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Preparation and Properties of Fiber Optic Oxygen Sensing Material by Thermo-polymerization Method
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作者 ZHANG Tianhua CHEN Xing HUANG Jun 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2008年第2期225-229,共5页
A new kind of fiber optic oxygen sensing material based on the fluorescence quenching of Ru(bpy)3Cl2 was prepared by the themo-polymerization method. The ruthenium dye was immobilized in N, N-methylene bisacrylamide... A new kind of fiber optic oxygen sensing material based on the fluorescence quenching of Ru(bpy)3Cl2 was prepared by the themo-polymerization method. The ruthenium dye was immobilized in N, N-methylene bisacrylamide(MBBA) polymer by physically trapping while MBBA was covalently crosslinked on the glass micro-beads by NaHSO3-O2-MnSO4 initiator system. The lock-in amplifyication technology was used for the detection of their sensing properties. The influences of indicator concentration, glass micro-beads diameter, post polymerization time, concentration and reaction time of glutaraldehyde on the properties of sensing materials were studied. To optimize the influencing factors to the sensing materials, the indicator concentration of 0.7 g/L, glass micro-beads diameter of 0.3 mm, post polymerization time of 5 h were achieved. The immobilization stability of ruthenium dye and the performance of the sensing materials were improved by the new polymerization system. An absolute detection limit of 3×10-6 (V/V) and the response time of 10 s were obtained. This kind of sensing materials has good stability and their life time is 2 years. 展开更多
关键词 thermo-polymerization fiber optic sensing materials STABILITY
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Nd-doped SnO_2:characterization and its gas sensing property 被引量:1
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作者 吴诗德 李超 +4 位作者 魏伟 王焕新 宋彦良 朱有启 卢灵珍 《Journal of Rare Earths》 SCIE EI CAS CSCD 2010年第S1期171-173,共3页
Nd-doped(2%,5%,10% in mass ratio) SnO2 powders were prepared via a facile hydrothermal procedure.The as-prepared samples were characterized by X-ray diffraction(XRD),scanning electron microscopy(SEM),and Brunauer-Emme... Nd-doped(2%,5%,10% in mass ratio) SnO2 powders were prepared via a facile hydrothermal procedure.The as-prepared samples were characterized by X-ray diffraction(XRD),scanning electron microscopy(SEM),and Brunauer-Emmett-Teller(BET) specific surface area analyzers.Results showed that the Nd-doped SnO2 samples had more uniform and smaller primary particles compared with the pure sample,the particle size of the doped SnO2 decreased gradually with the increase of Nd,and the specific surface area also increased with the increase of the doped Nd.When used as gas sensing materials,the 5% and 10% Nd-doped sample showed high sensitivity and selectivity to ethanol.Furthermore,the Nd-doped sample showed fast response and recovery time to ethanol gas.This could be attributed to their small diameter,large surface area and Nd element doping. 展开更多
关键词 Nd-doped SnO2 hydrothermal procedure gas sensing material sensitivity rare earths
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Ordered porous metal oxide semiconductors for gas sensing 被引量:6
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作者 Xinran Zhou Xiaowei Cheng +4 位作者 Yongheng Zhu Ahmed A. Elzatahry Abdulaziz Alghamdi Yonghui Deng Dongyuan Zhao 《Chinese Chemical Letters》 SCIE CAS CSCD 2018年第3期405-416,共12页
Among various gas sensing materials, metal oxide semiconductors have shown great potential as resistive type sensors. The ordered porous structural metal oxide semiconductors with well-defined meso- or macro-pores che... Among various gas sensing materials, metal oxide semiconductors have shown great potential as resistive type sensors. The ordered porous structural metal oxide semiconductors with well-defined meso- or macro-pores chemically synthesized via soft-templating method and nanocasting strategy have high porosity, highly interconnected pore channels and high surface area with enormous active sites for interacting with gaseous molecules. These features enable them good performance in gas sensing, including high sensitivity, fast response and recovery, good selectivity. This review gives a comprehensive summary about the porous metal oxides with focus on the synthesis methods, structure related properties, as well as the modification strategies for gas sensing improved performances. 展开更多
关键词 Porous materials Metal oxides Templating-synthesis Gas sensing
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Thermal-and Pressure-Sensing of Vibration Dynamics of Tetraphenyl Ethylene in Rotation Restricted Frame
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作者 Zi-You Zhang Xin-Ying Wang +4 位作者 Hong-Liang Dong Te Ji Shuai Yan Zhi-Qiang Chen Zhi Su 《Aggregate》 2026年第3期343-353,共11页
In-situ X-ray diffraction(XRD)of metal-organic framework(MOF)provides unique insights into the correlation between the dynamic structural transformation and the photophysical evolution under external stimuli.Herein,we... In-situ X-ray diffraction(XRD)of metal-organic framework(MOF)provides unique insights into the correlation between the dynamic structural transformation and the photophysical evolution under external stimuli.Herein,we present MOF TCPE-Tb from the butterfly-shaped ligand H4 TCPE[1,1,2,2-tetra(4-carboxyphenyl)ethylene],which exhibited the exceptional stability(up to 500 K and 24.6 GPa).The fluorescence evolution of TCPE-Tb directly reflected the orientation of the tetraphenylene(TPE)core with the stimuli of temperature and pressure.In the temperature range of 80-460 K,TCPE-Tb underwent a symmetric transition from P2_(1)/n to P2_(1)/m and a non-monotonic fluorescence trend(intensity:decrease-increase-decrease,maximum emission wavelength:502 nm to 486 nm).In contrast,externally applied pressure shortened the intermolecular distances of the TCPE ligand,resulting inπ-πstacked excimers that triggered a 100 nm red shift(480-580 nm)with the colors blue,blue-green,green,yellow-green,and activated excimer-mediated decay pathways.For the first time,in-situ temperature-dependent single-crystal XRD and in-situ high-pressure spectroscopy revealed the underlying relationship of the detailed conformational dynamics of the TCPE ligand(dihedral angle evolution)with the photophysical behavior under the external stimuli.The responses of TPE core to the thermal-and mechanical-stimuli were completely distinct,the intramolecular torsion vs.the intermolecular packing.This work established a design paradigm for mechanically robust,stimuli-responsive MOFs,advancing the applications in multimodal sensing and adaptive optoelectronics. 展开更多
关键词 aggregation-induced emission multi-stimuli-responsive smart sensing materials
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Multivariate chemical analysis:From sensors to sensor arrays 被引量:2
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作者 Xueling Yu Lixing Fu +3 位作者 Tong Wang Zhixin Liu Na Niu Ligang Chen 《Chinese Chemical Letters》 SCIE CAS CSCD 2024年第7期14-24,共11页
Chemical sensor arrays can obtain more comprehensive analyte information through high-dimensional data.It is of great significance in the analysis of multi-component complex samples.This review summarizes the developm... Chemical sensor arrays can obtain more comprehensive analyte information through high-dimensional data.It is of great significance in the analysis of multi-component complex samples.This review summarizes the development and status of chemical sensor arrays.We focused on the design of chemical sensor arrays based on various sensing materials.In addition,several pattern recognition methods in chemometrics are introduced.And applications of chemical sensor arrays in food monitoring,medical diagnosis,and environmental monitoring are illustrated.Based on the analysis of the limitations of current sensor array technology,the direction of the array is also predicted.This review aims to help the broad readership understand the research state of chemical sensor arrays and their development prospects. 展开更多
关键词 Chemical sensor arrays sensing materials Pattern recognition methods Analytical application
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New Compensated Method to the Phase for a Bulk Optic Faraday Current Sensor
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作者 HE Saixian ZHONG Sidong +1 位作者 YU Mozhi HU Youlin(Wuhan Technology University or Surveying and Mapping, Wuhan 430070, CHN) 《Semiconductor Photonics and Technology》 CAS 1996年第1期57-60,共4页
A new method to reduce the reflection-induced phase between the two orthogonal components of the linearly polarized light after the reflections is presented. This kind of sensor head is easier to fabricate and adjust ... A new method to reduce the reflection-induced phase between the two orthogonal components of the linearly polarized light after the reflections is presented. This kind of sensor head is easier to fabricate and adjust than that whose internal reflection is at critical angle. 展开更多
关键词 Optical Sensors sensing materials Semiconductor Lasers PHOTODETECTORS
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Microsecond-Scale Transient Thermal Sensing Enabled by Flexible Mo_(1−x)W_(x)S_(2) Alloys
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作者 Weiwei Li Lingyan Kong +16 位作者 Manzhang Xu Jiuwei Gao Lei Luo Yingzhe Li Kexin Wang Yilin Zhou Lei Li Yuan Wei Xiaoshan Zhang Ruoqing Zhao Mengdi Chen Yuting Yan Xiaoguang Luo Zhaohe Dai Lu Zheng Xuewen Wang Wei Huang 《Research》 2025年第3期196-208,共13页
Real-time thermal sensing through flexible temperature sensors in extreme environments is critically essential for precisely monitoring chemical reactions,propellant combustions,and metallurgy processes.However,despit... Real-time thermal sensing through flexible temperature sensors in extreme environments is critically essential for precisely monitoring chemical reactions,propellant combustions,and metallurgy processes.However,despite their low response speed,most existing thermal sensors and related sensing materials will degrade or even lose their sensing performances at either high or low temperatures.Achieving a microsecond response time over an ultrawide temperature range remains challenging.Here,we design a flexible temperature sensor that employs ultrathin and consecutive Mo_(1−x)W_(x)S_(2) alloy films constructed via inkjet printing and a thermal annealing strategy.The sensing elements exhibit a broad work range(20 to 823 K on polyimide and 1,073 K on flexible mica)and a record-low response time(about 30μs).These properties enable the sensors to detect instantaneous temperature variations induced by contact with liquid nitrogen,water droplets,and flames.Furthermore,a thermal sensing array offers the spatial mapping of arbitrary shapes,heat conduction,and cold traces even under bending deformation.This approach paves the way for designing unique sensitive materials and flexible sensors for transient sensing under harsh conditions. 展开更多
关键词 real time thermal sensing thermal sensors sensing materials flexible te chemical reactionspropellant combustionsand thermal sensing microsecond scale transient thermal sensing flexible Mo_(1−x)W_(x)S_(2)alloys
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AI-guided engineering of super-adhesive hydrogels for wet environments
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作者 Min Wu Chunya Wang 《Science Bulletin》 2026年第2期226-228,共3页
Adhesive hydrogels for wet environments show great promise in a broad range of applications,such as biomedical engineering[1],surgical materials[2],underwater sensing and deep-sea exploration[3].A longstanding challen... Adhesive hydrogels for wet environments show great promise in a broad range of applications,such as biomedical engineering[1],surgical materials[2],underwater sensing and deep-sea exploration[3].A longstanding challenge in this field is achieving instant,robust,and repeatable underwater adhesion,which stems from the adhesion prevention or deterioration by water through versatile mechanisms[4].Biological underwater adhesives secreted by organisms like mussels,sandcastle worms,and barnacles have inspired studies into their adhesive mechanisms,thereby guiding the design of synthetic counterparts[4].However,traditional optimization methods for developing such hydrogels remain reliant on experimental trial and error,which is costly and time-consuming,significantly hindering the development of advanced adhesive materials. 展开更多
关键词 underwater adhesionwhich adhesive hydrogels underwater adhesion surgical materials biomedical engineering biomedical engineering surgical materials underwater sensing underwater adhesives underwater sensing
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Ordered mesoporous NiFe_2O_4 with ultrathin framework for low-ppb toluene sensing 被引量:3
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作者 Xiaoyong Lai Kun Cao +6 位作者 Guoxin Shen Ping Xue Dan Wang Fang Hu Jianli Zhang Qingfeng Yang Xiaozhong Wang 《Science Bulletin》 SCIE EI CSCD 2018年第3期187-193,共7页
Highly sensitive and selective detection against specific target gases, especially at low-ppb (part per bil- lion) level, remain a great number of challenges in gas sensor applications. In this paper, we first prese... Highly sensitive and selective detection against specific target gases, especially at low-ppb (part per bil- lion) level, remain a great number of challenges in gas sensor applications. In this paper, we first present an ordered mesoporous NiFe204 for highly sensitive and selective detection against low-ppb toluene. A series of mesoporous NiFe204 materials were synthesized by templating from mesoporous silica KIT-6 and its framework thickness was reduced from 8.5 to 5 nm by varying the pore size of KIT-6 from 9.4 to 5.6 nm, accompanied with the increase of the specific surface area from 134 to 216 m^2 g^-1. The ordered mesoporous NiFe2O4 with both ultrathin framework of 5 nm and large specific surface area of up to 216 m^2 g^-1 exhibits a highest response (Rgas/Ralr-1 = 77.3) toward 1,000 ppb toluene at 230℃ and is nearly 7.3 and 76.7 times higher than those for the NiFe204 replica with thick framework and its bulk counter- part respectively, which also possesses a quite low limit of detection (〈2 ppb), and good selectivity. 展开更多
关键词 Mesoporous material NiFe2O4 Gas sensing Low-ppb toluene
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Micro-interfaces modulation by UV-ozone substrate treatment for MPEA vapor fluorescence detection 被引量:1
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作者 Bin Li Keke Li +7 位作者 Wei Xu Mingzhu Yan Jianhao Zhao Wukun Zhang Mingshuai Yuan Yanyan Fu Qingguo He Jiangong Cheng 《Nano Research》 SCIE EI CSCD 2023年第3期4055-4060,共6页
Drug abuse directly endangers human health and social security,hence its sensitive and rapid detection is vitally important.In recent years,organic film-based fluorescent sensing technology has attracted more and more... Drug abuse directly endangers human health and social security,hence its sensitive and rapid detection is vitally important.In recent years,organic film-based fluorescent sensing technology has attracted more and more attention in the detection of drugs and explosives due to its advantages of simple operation and rapid detection.For film-based fluorescent sensors,in addition to sensitive materials,the surface morphology of the film is also an important factor affecting the performance.In previous studies,the regulation of surface morphology mainly depends on concentration changes or complex templates.Here,a novel fluorescent polymer probe was designed and synthesized,and a simple and efficient ultraviolet(UV)-ozone substrate treatment method is used to adjust their surface morphology.The results show that film has an excellent fluorescence enhancement effect upon exposure to methylphenethylamine(MPEA,a simulant of methamphetamine)vapor.The sensing effect of the film is significantly improved after UV-ozone substrate treatment,and the limit of detection was decreased by 10.4 times from 2.59 to 0.25 ppm.Further experiments show that the sensing performance of other fluorescent probe can also be improved by the UV-ozone substrate treatment.This convenient and general method may become a very effective approach to improve the performance of film-based fluorescent sensors. 展开更多
关键词 fluorescence sensing ultraviolet(UV)-ozone substrate treatment organic sensing materials film-based gas sensors
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Hydrogen Halide Gas Sensors:Active Materials,Operation Principles,and Emerging Technologies
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作者 Xiuzhen Liu Nikita Tukachev +10 位作者 Kehang Wang Dmirty Zhirihin Yaopeng Cheng Pavel Krasnov Mingzhao Song Soslan Khubezhov Wenping Yin Emmanuel Stratakis Sailing He Andrey L.Rogach Sergey Makarov 《Interdisciplinary Materials》 2026年第1期85-123,共39页
Hydrogen halide gases are one of the most wide‐spread pollutants of atmosphere,which are generated by various industrial sectors or natural processes,and may dramatically affect human health above certain thresholds ... Hydrogen halide gases are one of the most wide‐spread pollutants of atmosphere,which are generated by various industrial sectors or natural processes,and may dramatically affect human health above certain thresholds of exposure.Hence,it is critically important to develop effective sensing methods for these gases.Herein,we review the recent progress as well as fundamental mechanisms,materials,and designs for the hydrogen halide gas sensors.We discuss in detail four major types of sensors:acoustic,chemical,optical,and the emerging nanophotonic sensors,categorizing them based on their operation principles.Acoustic sensors are discussed with a focus on microbalance‐based and surface acoustic wave gas sensors.Chemical sensors are considered from the point of view of electrochemical and chemiresistive sensing mechanisms.Optical sensors are analyzed,covering fluorescence‐based optical sensors,laser absorption‐based techniques,photoacoustic spectroscopy,and nonlinear optical methods.Finally,emerging nanophotonic sensors are introduced,emphasizing plasmonic and all‐dielectric nanophotonic approaches.We offer insights into the key operation mech-anisms of different types of sensors for hydrogen halide gases and provide their direct comparison. 展开更多
关键词 hydrogen bromide hydrogen chloride hydrogen halide gas sensor sensing material sensing mechanisms sensing platform
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Toward an ideal electrical resistance strain gauge using a bare and single straight strand metallic glassy fiber 被引量:6
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作者 YI Jun HUO LiShan +3 位作者 ZHAO DeQian PAN MinXiang BAI HaiYang WANG WeiHua 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2012年第4期609-613,共5页
Electrical resistance strain gauges(SGs) are useful tools for experimental stress analysis and the strain sensing elements in many electromechanical transducers including load cells,pressure transducers,torque meters,... Electrical resistance strain gauges(SGs) are useful tools for experimental stress analysis and the strain sensing elements in many electromechanical transducers including load cells,pressure transducers,torque meters,accelerometers,force cells,displacement transducers and so forth.The commonly used commercial crystalline strain sensing materials of SGs are in the form of wire or foil of which performance and reliability is not good enough due to their low electrical resistivity and incapacity to get thin thickness.Smaller SGs with single straight strand strain sensing materials,which are called ideal SG,are highly desirable for more than seven decades since the first SG was invented.Here,we show the development of a type of minuscule length scale strain gauge by using a bare and single straight strand metallic glassy fiber(MGF) with high resistivity,much smaller lengthscale,high elastic limits(2.16%) and especially the super piezoresistance effect.We anticipate that our metallic glassy fiber strain gauge(MGFSG),which moves toward the ideal SGs,would have wide applications for electromechanical transducers and stress analysis and catalyze development of more micro-and nanoscale metallic glass applications. 展开更多
关键词 metallic glassy fiber strain gauge strain sensing material metallic glassy fiber strain gauge
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