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硫醇吸附挥发性有机气体(VOCs)的气敏机理

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原子与分子物理学报 2025年第3期42卷 35-44页

作者：张海燕李琦王梓臻文豪刘丹凤中国环境科学研究院北京100012 中国汽车工程研究院股份有限公司重庆401122 中国科学院微电子研究所北京100029

化学电阻气体传感器对于空气质量、食品检测和人体呼吸有着重要作用.传感器上修饰物硫醇与待测的VOCs之间吸附的气敏机理分析是选择硫醇、预测吸附能力与特异性的重要手段.本文选取了11-巯基-1-十一醇(MUD)和4-甲氧基苄硫醇(MTT)两种常... 详细信息

化学电阻气体传感器对于空气质量、食品检测和人体呼吸有着重要作用.传感器上修饰物硫醇与待测的VOCs之间吸附的气敏机理分析是选择硫醇、预测吸附能力与特异性的重要手段.本文选取了11-巯基-1-十一醇(MUD)和4-甲氧基苄硫醇(MTT)两种常见的硫醇与六种典型的VOCs(乙醇ETN、异丙醇IPA、丙酮ACN、正己烷HXN、甲苯TLN、苯甲醛BND),基于密度泛函理论(DFT),计算其表面静电势(ESP)并建立气体吸附模型.在气体吸附模型的基础上计算其吸附能,并分析其弱相互作用,从微观角度解释气体吸附的作用机理.实验结果表明,具有羟基的MUD分子对同样有羟基的气体(如ETN、IPA)能够以氢键的方式吸附,具有较强的选择效果;具有苯环的MTT分子与具有苯环结构的气体分子(如TLN、BND)吸附时会在苯环之间形成π-π堆积,基于色散作用进行吸附,这表明MTT分子对具有苯环结构的气体有着较强的吸附作用.研究发现其色散作用吸附的强弱与分子的表面ESP绝对值有关.本文对于传感器表面修饰物吸附气体的气敏机理进行了探究,并对表面修饰物的选择和实验结果预测提供了理论指导.

关键词：硫醇 VOCs DFT 表面静电势气体吸附模型弱相互作用分析

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Preparation, Crystal Structure and Thermal Decomposition Process of Dysprosium Benzoate Complex with 1,10-Phenanthroline

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Chinese Journal of Structural Chemistry 2008年第2期27卷 233-237页

作者： XU Su-Ling zhang Jian-Jun REN Ning zhang hai-yan HU Rui-Sheng Experimental Center Hebei Normal UJziversity Shijiazhuang 050016 China Department of Engineering Shijiazhuang Foreign Economy and Trade Vocational College Shijiazhuang 050061 China Department of Chemistry Handan College Handan 056005 China School of Chemical Engineering Shijiazhuang College Shijiazhuang 050035 China

A dinuclear dysprosium（III） complex with benzoic acid and 1,10-phenanthroline, [Dy（BA）3phen]2 （BA = benzoate, PHEN = 1,10-phenanthroline）（C66H46Dy2NaO12, Mr = 1412.07） was synthesized and characterized by elemental analysis, UV, IR, X-ray diffraction, molar conductance and TG-DTG techniques. It crystallizes in triclinic, space group P1 with a = 10.773（2）, b = 11.933（3）, c = 12.417（5） A, α= 105.226（3）,β= 93.470（3）, γ= 113.475（2）°, V= 1388.0（7）, Z = 1, Dc = 1.689 g/cm3, μ（MoKa） = 2.742 mm-1 and F（000） = 698. R = 0.0210, wR = 0.0538. In the crystal, each Dy（III） ion is eight-coordinated by one bidentate chelating carboxylate group, four bidentate bridging carboxylate groups and one 1,10-phenanthroline molecule. The thermal decomposition process of [Dy（BA）3phen]2 has been determined by thermal analysis.

关键词： benzoic acid crystal structure 1,10-phenanthroline dysprosium complex thermal analysis

Enhanced Upconversion Emissions of TiO_(2):Yb^(3+)/Tm^(3+) Nanocrystals: Comparison with Different Effects of Li^(+),Mn^(2+) and Cu^(2+) Ions

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Chinese Journal of Structural Chemistry 2021年第10期40卷 1379-1384页

作者： JI He-Ming XU Ming-Guang zhang hai-yan LI Xiao-Long QIAN yan-Nan Guangdong Provincial Key Laboratory of Functional Soft Condensed Matter School of Materials and EnergyGuangdong University of TechnologyGuangzhou 510006China School of Mechanical and Electrical Engineering Yunnan Agricultural UniversityKunming 650201China

Codoping with M^(n+) ions (M^(n+)=Li^(+),Mn^(2+) and Cu^(2+)) enhanced the blue and red upconversion (UC)emissions in TiO_(2):Yb^(3+)/Tm^(3+) nanocrystals under 980 nm *** different effects of Li^(+),Mn^(2+) and Cu^(2+) ions on the phase structures,morphologies and optical characteristics of TiO_(2):Yb^(3+)/Tm^(3+)were *** minor shifting in the diffraction peaks at 25.2°was observed for TiO_(2):Yb^(3+)/Tm^(3+)/Li^(+),and adding Mn^(2+) ions remained almost the same position of diffraction peaks,while the introduction of Cu^(2+) ions resulted in the shift of the diffraction peaks towards the larger ***_(2):Yb^(3+)/Tm^(3+)/Li^(+)and TiO_(2):Yb^(3+)/Tm^(3+)/Mn^(2+) nanosheets and the sphere-like TiO_(2):Yb^(3+)/Tm^(3+)/Cu^(2+) were *** mechanisms for increased UC emissions caused by adding Li^(+),Mn^(2+) and Cu^(2+) ions were attributed to the tailored local environment around Tm^(3+) ions,efficient energy transition between Mn^(2+) -Yb^(3+) dimer and Tm^(3+) ions,and the localized surface plasmon resonance (LSPR) of Cu^(2+) ions,respectively.

关键词： TiO_(2):Yb^(3+)/Tm^(3+) Li^(+) Mn^(2+)and Cu^(2+) optical characteristics

Syntheses,Crystal Structures and Fluorescence of Cadmium(II) Coordination Polymers with Pyrazine-1,4-dioxide, 2-Methylpyrazine-1,4-dioxide and Thiocyanate as Mixed Bridge Ligands

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Chinese Journal of Structural Chemistry 2006年第10期25卷 1238-1242页

作者： SHI Jing-Min zhang Feng-Xia zhang Xia XU hai-yan LIU Lian-Dong MA Jian-Ping Department of Chemistry Shandong Normal University Jinan 250014 China

Two Cd（Ⅱ） coordination polymers have been synthesized with pyrazine-1,4-dioxide （L1）, 2-methylpyrazine-1,4-dioxide （L2）, and thiocyanate anion as mixed bridge ligands. Crystal data for complex 1 [Cd（μ1,3-SCN^-）2（L1）]n： monoclinic system, space group P21/n with a = 6.8342（11）, b = 14.349（2）, c = 10.5443（16）°A,β = 98.534（2）°, V = 1022.5（3）°A^3 Z = 4, C6H4CdN4O2S2, Mr = 340.65, Dc = 2.213 g/cm^3, F（000） = 656 and u = 2.527 mm^-1; and those for 2： triclinic system, space group P/ with a = 7.877（3）, b = 8.693（3）, c = 8.754（3） °A, α= 102.297（6）,β= 102.464（6）, γ= 98.480（6）°, V= 560.0（3） °A^3, Z = 2, CTH6CdN4O2S2, Mr = 354.68, Dc = 2.103 g/cm^3, F（000） = 344 and μ= 2.311 mm^-1. 1 shows a three-dimensional network structure, and along the c direction a one-dimensional chain is constructed by the coordination of Cd（Ⅱ） ions with μ1,3-SCN^- ligands, and the L1 bridging ligands made the chains connect each other leading to the formation of a three-dimensional structure. For 2, the one-dimensional chains along the b axis are generated by the coordination of L2 bridging ligands with Cd（Ⅱ） ions, and the chains are further joined by μ1,3-SCN^- bridging ligands forming a two-dimensional sheet structure on the （10 -1 ） plane. Both complexes 1 and 2 exhibit strong fluorescence emission.

关键词： II Cd Methylpyrazine-1,4-dioxide and Thiocyanate as Mixed Bridge Ligands Syntheses,Crystal Structures and Fluorescence of Cadmium Coordination Polymers with Pyrazine-1,4-dioxide

Nonisothermal Kinetics of Dehydration Process of [Sm(m-ClBA)_3phen]_2·2H_2O and [Sm(p-ClBA)_3phen]_2·2H_2O

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Chemical Research in Chinese Universities 2008年第2期24卷 210-214页

作者： REN Ning WANG Xi-e zhang Jie zhang Jian-jun XU Su-ling zhang hai-yan Experimental Center Hebei Normal University Shijiazhuang 050016 P. R. China Department of Chemistry Handan College Handan 056005 P. R. China Zhengding High School of Hebei Zhengding 050800 P R China Aino Co. Ltd. of North China Pharmaceutical Group ShO＇iazhuang 052165 P. R. China

Compounds [Sm（m-CIBA）3phen]2.2H20 and [Sm（p-CIBA）3phen]2·2H20（m-CIBA=m-chlorobenzoate, pClBA=p-chlorobenzoate, phen=l,10-phenanthroline） were prepared. The dehydration processes and kinetics of these compounds were studied from the analysis of the DSC curves using a method of processing the data of thermal analysis kinetics. The Arrhenius equation for the dehydration process can be expressed as lnk=-38.65-243.90×l0^3/RT for [Sm（m-CIBA）3phen]2·2H2O, and lnk=38.70-172.22×103/RT for [Sm（p-CIBA）3phen]2·2H2O. The values of △H^1, △G^1, and △S^1 of dehydration reaction for the title comnonnds are determined respectively.

关键词： Dehydration DSC m-Chlorobenzoate Nonisothermal kinetics p-Chlorobenzoate 1,10-Phenanthroline Samarium complex

Spectroscopic Studies on Charge Transfer from Ce^(3+) to Yb^(3+) in KMgF_3∶Ce,Yb Nanocrystals

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Chemical Research in Chinese Universities 2007年第4期23卷 395-398页

作者： yan Jing-hui zhang hai-yan LI Zhong-tian CAO Jie SONG Li-hong zhang Hui-qiu SHI Chun-shan College of Chemistry and Environmental Engineering Changchun University of Science and Technology Changchun 130022 P. R. China Key Laboratory of Rare Earth Chemistry and Physics Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun 130022 P. R. China

Nanocrystals of KMgF3 single-doped and codoped with Ce^3＋ or/and Yb^3＋ were synthesized separately by the mi-croemulsion method. The X-ray diffraction（XRD） patterns were indexed to show that the KMgF3 crystal system was unchanged. The fluorescent spectra of KMgF3： Ce, Yb polycrystal powders were studied and compared with those of the Ce,Yb doped KMgF3 crystals produced using the high-temperature solid phase method. The diffuse reflection spectra and infrared emission of KMgF3： Ce, Yb were investigated. From the results, the authors could confirm that there were charge transfer processes from Ce^3＋ to Yb^3＋ in both KMgF3： Ce,Yb nanocrystals and polycrystal powders.

关键词： Microemulsion Nanocrystal Fluorescent spectra Charge transfer

Multiple Positive Solutions to Singular Fractional Differential System with Riemann-Stieltjes Integral Boundary Condition

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Communications in Mathematical Research 2019年第3期35卷 208-218页

作者： zhang hai-yan Li Yao-hong School of Mathematics and Statistics Suzhou University Suzhou Jiangsu 234000 School of Mathematics Anhui University Hefei 230601

In this paper, we study a class of singular fractional differential system with Riemann-Stieltjes integral boundary condition by constructing a new cone and using Leggett-Williams fixed point theorem. The existence of... 详细信息

关键词： fractional differential equation positive solution integral boundary condition fixed point theorem

Study on Aroma Components in Fruit From Three Different Satsuma Mandarin Varieties

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Agricultural Sciences in China 2007年第12期6卷 1487-1493页

作者： QIAO Yu XIE Bi-jun zhang yan ZHOU hai-yan PAN Si-yi College of Food Science and Technology Huazhong Agricultural University Wuhan 430070 P.R.China

Fruit aroma of Guoqing 1, Miyagawa Wase, and Owari from three different Satsuma mandarin varieties were investigated by headspace solid phase microextraction （HS-SPME） combined with GC-MS. The results showed that there were 73, 71, and 66 aroma components in the three varieties, and the total contents were 584.67,505.29, and 494.63 μg g^-1, respectively. Total 29 constituents were common in the three varieties. It was also found that Guoqing 1, Miyagawa Wase, and Owari had 12, 5, and 2 unique components, respectively. The key aroma components were limonene, linalool, γ-terpinene, β- myrcene, α-pinene, and octanal in the three fruits. Guoqing 1 contained more key aroma compounds than Miyagawa Wase and Owari.

关键词： Satsuma mandarins fruit volatile compounds aroma

Non-isothermal Decomposition Kinetics of Complexes [Sm(m-MBA)_3phen]_2 and [Sm(o-MOBA)_3phen]_2·2H_2O

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Chemical Research in Chinese Universities 2007年第4期23卷 489-492页

作者： REN Ning zhang Jlan-jun GUO Yong-hong SUN Mei-qing XU Su-ling zhang hai-yan Experimental Center Hebei Normal University Shijiazhuang 050016 P. R.China Department of Chemistry Handan College Handan 056005 P. R. China Network Information Center Department of Hospital Hebei Normal UniversityShijiazhuang 050016 P. R. China

In recent years, there has been considerable inte- rest in complexes formed by lanthanide cations and va-rious benzoate derivatives^[1-4], due to their potential application in areas, such as extraction, separation, germicide preparation, catalysis, luminescence, and functional material preparation^[5]. As a continuation of the study on lanthanide carboxylate^[6-13], samarium complexes with m-methylbenzoic acid or o-methoxy- benzoic acid and 1,10-phenanthroline were synthesized and characterized by elemental analysis and IR spec- trometry. The thermal decomposition mechanisms of the two complexes were derived and the corresponding non- isothermal kinetics was studied using the Achar diffe- rential method^[14], the MKN integral method^[15], the non-linear isoconversional integral （ NL-INT）, and dif-ferential（NL-DIF） method^[16,17]. The information of the thermodynamic properties of the complex is impor- tant to characterize and understand the properties of the coordination compound, which could eventually be use-ful in determining their potential application.

关键词： m-Methylbenzoic acid o-Methoxybenzoic acid 1,10-Phenanthroline Samarium complex Non-isothermal kinetics