搜索结果: 91-105 共查到“知识库 化学物理学”相关记录378条 . 查询时间(3.155 秒)
镧掺杂介孔TiO2光催化剂的制备、表征及其光催化性能
介孔TiO2 镧掺杂 光催化活性 苯酚
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2012/4/5
以钛酸四正丁酯和硝酸镧为原料， 以P123为模板剂，采用模板法合成了La掺杂型介孔TiO2光催化剂， 借助TGA-DSC、BET、XRD及UV-Vis等测试手段对样品进行了表征，并以苯酚为模型污染物考察了镧掺杂量对样品光催化活性的影响．结果表明: La掺杂介孔TiO2光催化剂孔径分布较均匀(～10 nm)，比表面积可达165 m2/g．与纯介孔TiO2相比，经掺杂改性后的样品在紫外光区及可见光区的...
Time-sliced Velocity Map Imaging Study on Photodissociation of Neopentyl Bromide and Tert-pentyl Bromide at 234 nm
Velocity map imaging Photodissociation dynamics Neopentyl bromide Tert-pentyl bromide
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2012/4/5
We present a first velocity map imaging study on the 234 nm photodissociation dynamics of two carbon-chain branched alkyl bromides, neopentyl bromide (denoted as NPB) and tert-pentyl bromide (denoted ...
浆态床反应器中生物质合成气合成二甲醚的研究
二甲醚 浆态床 SAPO分子筛 生物质合成气
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2014/7/24
进行了浆态床反应器中,甲醇合成催化剂与分子筛混合制复合催化剂上,生物质制取的合成气(简称生物质合成气)一步法合成二甲醚的研究,重点考察了不同脱水组分和工艺条件对催化剂反应性能的影响,同时,结合NH3-TPD等手段对催化剂进行了表征。结果表明,含有较弱酸性SAPO-11分子筛的复合催化剂更适合生物质合成气原料气杂质多、氢碳比低的特点,在合成二甲醚反应中具有更高的选择性和稳定性。250℃、5 MPa、...
采用量子化学方法设计并研究了一系列CH2、NH、O和Se取代的2,1,3-苯并噻二唑衍生物的电子性质、光谱性质和电荷传输性质．采用的研究方法是从头算Hartree-Fock和密度泛函方法．研究结果表明，中心芳环的S原子分别被CH2、NH、O和Se取代后，母体分子的电子性质、光谱性质以及电荷传输性质得到了很好的调节．根据得到的理论研究结果，在2,1,3-苯并噻二唑衍生物基础上进行结构修饰得到的一系列...
High-resolution Infrared Spectroscopy of 15N216O in 1650-3450 cm-1
Infrared spectroscopy 15N216O High-resolution Effective Hamiltonian
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2012/4/5
High-resolution ro-vibrational spectroscopy of 15N216O in 1650-3450 cm-1 region is studied using highly enriched isotopologue sample. The positions of more than 7300 lines of 15N216O isotopologue were...
Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid
Aqueous peroxynitric acid Raman Theoretical study
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2012/4/5
Using density functional theory and polarizable continuum models, we study the Raman spectra of aqueous peroxynitric acid. The calculated results indicate that the solvent effect has significant influ...
Electron Affinities of the Early Lanthanide Monoxide Molecules
LaO CeO PrO NdO Electron affinity Photoelectron imaging Density func-tional calculation Ligand field theory
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2012/4/5
The photoelectron imagings of LaO-, CeO-, PrO-, and NdO- at 1064 nm are reported. The well resolved photoelectron spectra allow the electron a±nities to be determined as 0.99(1) eV for LaO, 1.00(1) eV...
Simulated Annealing Study on Structures and Energetics of CO2 in Argon Clusters
Molecular structure van der Waals cluster Simulated annealing algorithm
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2012/4/5
The minimum-energy configurations and energetic properties of the ArN-CO2 (N=1-19) van der Waals clusters were investigated by a simulated annealing algorithm. A newly de-veloped Ar-CO2 potential ener...
以传统的浸渍法，在不同焙烧温度下制备了用于CO氧化反应的Co3O4/SiO2催化剂．通过激光拉曼光谱(Raman)、X射线光电子能谱(XPS)、X射线衍射(XRD)、程序升温还原(TPR)和X射线吸收精细结构谱(XAFS)表征了该系列催化剂的结构．在所有的催化剂中，XRD和Raman光谱都只检测到了Co3O4晶相的存在．与Co3O4体相相比，XPS结果表明在200 oC焙烧的(Co3O4(200)...
由纳米管和纳米颗粒构成的TiO2膜的制备与机理研究
阳极氧化 TiO2膜 纳米管
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2012/4/5
采用聚苯乙烯小球修饰Ti片表面，并进行阳极氧化，制备出一种由纳米颗粒和纳米管构成的TiO2膜．通过数值模拟，分析了氧化表面附近的局部电场分布对TiO2膜形貌的影响．结果表明，覆盖物增强了局部电场，从而加快了O2-与Ti的反应速率，有利于TiO2的生长；与此同时，[TiF6]6-的扩散受到阻碍，使得TiO2的溶解速率减慢．可见，覆盖物打破了TiO2纳米管形成的平衡条件，导致纳米颗粒的生成．此外，通过...
双稳动力学系统中耦合效应对逻辑随机共振现象的增强作用
逻辑门电路 噪声 耦合 逻辑随机共振
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2012/4/5
研究了电路耦合作用对逻辑随机共振现象以及逻辑门器件稳定性的影响．相对于单个的逻辑门电路，耦合的逻辑门器件可以在更宽的噪声范围内都保持逻辑运算的准确性，即耦合作用可以增强逻辑随机共振现象．此外，这种增强效应随着耦合体系尺度的增大而增大，但是当体系尺度达到一定程度时，这种增强作用达到一个稳定值．最后还考察了耦合强度的影响，发现随着耦合强度的增加，逻辑门器件可以保持逻辑运算准确性所对应的噪声区间非单调地...
Photochemical Hydrogen Abstraction and Electron Transfer Reactions of Tetrachlorobenzoquinone with Pyrimidine
Tetrachlorobenzoquinone Thymine Uracil Triplet state Hydrogen abstrac-tion Electron transfer Laser flash photolysis
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2012/4/5
Pentachlorophenol, a widespread environmental pollutant that is possibly carcinogenic to humans, is metabolically oxidized to tetrachloroquinone (TCBQ) which can result in DNA damage. We have investig...
Advancing Hierarchical Equations of Motion for E±cient Evaluation of Coherent Two-dimensional Spectroscopy
Hierarchical equations of motion Two-dimensional spectroscopy Mixed Heisenberg-Schrdinger scheme
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2012/4/5
To advance hierarchical equations of motion as a standard theory for quantum dissipative dynamics, we put forward a mixed Heisenberg-Schr?dinger scheme with block-matrix imple-mentation on efficient e...
Temperature-Dependence of the Amide-I Frequency Map for Peptides and Proteins
Amide-I Frequency map Infrared spectrum Molecular dynamics simulation
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2012/4/5
In our recent work [Phys. Chem. Chem. Phys. 11, 9149 (2009)], a molecular-mechanics force field-based amide-I vibration frequency map (MM-map) for peptides and proteins was constructed. In this work, ...
Protein Conformational Change Based on a Two-dimensional Generalized Langevin Equation
Protein conformational fluctuation Two-dimensional generalized Langevin equation Atomic packing density model Fractional Gaussian noise
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2012/4/5
A two-dimensional generalized Langevin equation is proposed to describe the protein con-formational change, compatible to the electron transfer process governed by atomic packing density model. We ass...