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	1. Theoretical Study on the Pyrolysis of Methyl tert-butyl Ether (MTBE)
	Taichang Zhang,Lidong Zhang,Jing Wang,Tao Yuan,Xin Hong,Fei Qi
	Chemistry 05 January 2009
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	Abstract:The pyrolysis pathways of MTBE have been investigated using the G3B3 method. Basing on the theoretical calculation, the pyrolysis channels are provided, especially for primary pyrolysis reactions. The primary decomposition pathways include formation of methanol and isobutene, CH4 elimination, H2 elimination and C—H, C—C, C—O bond cleavage reactions. Among them, the formation channel of methanol and isobutene is the lowest pathway in energy, which is in accordance with our experimental observation. Furthermore, the secondary pyrolysis pathways have been calculated as well including decomposition of tert-butyl radical, isobutene, methanol and acetone. The radicals play an important role in the formation of pyrolysis products, for example, tert-butyl radical and allyl radical are major precursors for the formation of allene and propyne. Although some isomers (isobutene and 1-butene, allene and propyne, acetone and propanal) are identified in our experiment, these isomerization reaction pathways occur merely at the high temperature due to their high activation energies. The theoretical calculation can explain the experimental results and shed further light on the thermal decomposition pathways.
	TO cite this article:Taichang Zhang,Lidong Zhang,Jing Wang, et al. Theoretical Study on the Pyrolysis of Methyl tert-butyl Ether (MTBE)[OL].[ 5 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27311


	2. Cytosine Adsorption on Graphene Introducing Dopant: A First-Principles Study
	Yong-Hui Zhang,Guo-Ping Wu,Kai-Ge Zhou,Ke-Feng Xie,Cai-Hong Liu,Hao-Li Zhang,Yong Peng,Yu-Qing Xiong
	Chemistry 05 January 2009
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	Abstract:The adsorption of cytosine on graphene surface is studied using density functional theory with local density approximation. The cytosine is physisorbed onto graphene through π-π interaction, with a binding energy around -0.39 eV. Due to the weak interaction, the electronic properties of graphene show little change upon adsorption. The cytosine/graphene interaction can be strongly enhanced by introducing metal atoms. The binding energies increase to -0.60 and -2.31 eV in the presence of Li and Co atoms, respectively. The transport behavior of an electric sensor based on Co-doped graphene shows a sensitivity one magnitude higher than that of a similar device using pristine graphene. This work reveals that the sensitivity of graphene-based bio-sensors could be drastically improved by introducing appropriate metal atoms.
	TO cite this article:Yong-Hui Zhang,Guo-Ping Wu,Kai-Ge Zhou, et al. Cytosine Adsorption on Graphene Introducing Dopant: A First-Principles Study[OL].[ 5 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27281

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	3. Stable Smectic A Liquid Crystalline Phases Formed by Zwitterionic Heterogemini Amphiphiles
	Tianhua Zhou,Jianxi Zhao
	Chemistry 04 January 2009
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	Abstract:A series of novel zwitterionic gemini amphiphiles with two oppositely charged ionic headgroups and two different alkyl chains within the molecule, alkylammonium-N-3-[(alkyloxy)-2-sulfate-propyl] - N, N-dimethyl (abbreviated as CmEOSACn with m, n = 8, 16; 14, 10; 10, 14 and 12, 12), has been synthesized. The thermotropic mesomorphic properties of CmEOSACn were investigated by polarizing optical microscopy, differential scanning calorimetry, and X-ray diffraction. All compounds were enantiotropic thermotropic liquid crystals and exhibited smectic A phases over a wide temperature range. The high stability of the liquid crystal phase could be attributed to the special molecular structure of the zwitterionic heterogemini amphiphiles.
	TO cite this article:Tianhua Zhou,Jianxi Zhao. Stable Smectic A Liquid Crystalline Phases Formed by Zwitterionic Heterogemini Amphiphiles[OL].[ 4 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27275


	4. Synthesis and Thermotropic Liquid Crystalline Properties of Heterogemini Surfactants Containing a Quaternary Ammonium and a Hydroxyl Group
	Tianhua Zhou,Jianxi Zhao
	Chemistry 04 January 2009
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	Abstract:A homologous series of novel heterogemini surfactants, (N, N-Dimethyl-N-[3-(alkyloxy)-2-hydroxypropyl]-alkylammonium bromide (referred to as CmOhpNCn; m, n = 10, 8; 12, 8; 14, 8; 16, 8; 14, 10; 12, 12 and 10, 14) has been synthesized. Their thermotropic phase behavior has been investigated by differential scanning calorimetry (DSC), polarizing optical microscopy (POM), infrared spectroscopy (IR) and X-ray diffraction (XRD). All the compounds showed high thermal stability and formed enantiotropic thermotropic smectic A liquid crystals. The mesophase region was sensitive to the overall length (m + n) of the two hydrophobic tails and was widened with increasing (m + n). When fixing the overall length of the two hydrophobic tails (m + n =24), the liquid crystal region was affected little by the dissymmetry of the two hydrophobic chains. The combination of IR and XRD results suggested the cis configuration of the alkyl chain and the alkoxy chain with respect to the extended N溏CH2溏CH(OH) skeleton in both crystal lattice and liquid crystal mesophase. The folding of the alkoxy chain at the carbon atom connecting the hydroxyl group led to the hydrogen bonding between the hydroxyl and the Br溏 counterion, which is beneficial to stabilizing the liquid crystal phase.
	TO cite this article:Tianhua Zhou,Jianxi Zhao. Synthesis and Thermotropic Liquid Crystalline Properties of Heterogemini Surfactants Containing a Quaternary Ammonium and a Hydroxyl Group[OL].[ 4 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27261


	5. Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I) - Relativistic DFT Investigations
	Jia Li,Yi-Xiang Qiu,Shu-Guang Wang
	Chemistry 04 January 2009
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	Abstract:Relativistic density functional theory (DFT) calculations of the geometries and Au–P bonding of W@Au12PX3 (X = H, F, Cl, Br, I) have been carried out. There are some regular changes in geometry and binding of these two kinds of complexes with the variation of the phosphanes PX3. The energy decomposition analysis confirms that the PX3 ligands are σ donors. The donor tendency (ΔEσ/ΔEπ) decreases for different X with increasing electro negativity.
	TO cite this article:Jia Li,Yi-Xiang Qiu,Shu-Guang Wang. Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I) - Relativistic DFT Investigations[OL].[ 4 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27242


	6. Vanadia supported on H2O2-detemplated mesoporous SBA-15 as new effective catalysts for the oxidative dehydrogenation of propane
	Xu Jie,Fan Kangnian,Chen Miao,Cao Yong,Liu Yongmei,He Heyong
	Chemistry 04 July 2008
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	Abstract:Mesoporous SBA-15(H2O2) material synthesized via a controlled H2O2-based detemplation at mild conditions has been employed as new type of support to load vanadia. The ordered mesostructure of the SBA-15 host is retained as indicated by XRD and nitrogen adsorption measurements, and the surface areas of the V-SBA-15(H2O2) materials are in the range of 464-667 m2g1 comparable to 772 m2g1 for the parent SBA-15(H2O2) material. The characterization results also indicate the presence of a high abundance of surface silanol groups inside the silica pores, which can allow controlled vanadium loading up to 4.5 wt % or V coverage up to 1.01 Vnm2. In contrast with conventional calcination-derived SBA-15(C) sample the high population of the surface hydroxyl groups as well as high structural stability of the SBA-15(H2O2) material allowed a very good dispersion of the vanadia on its surface leading to high productivities of propylene during the oxidative dehydrogenation of propane.
	TO cite this article:Xu Jie,Fan Kangnian,Chen Miao, et al. Vanadia supported on H2O2-detemplated mesoporous SBA-15 as new effective catalysts for the oxidative dehydrogenation of propane[OL].[ 4 July 2008] http://en.paper.edu.cn/en_releasepaper/content/22709


	7. Complex oscillations in the simulation of Ce(Ⅲ)/(Ⅳ) catalyzed BZ reaction
	Xiong Xiaogen,Lu Yongchao
	Chemistry 05 May 2008
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	Abstract:In this paper we summarize the observation of homogeneous kinetics in the simulation of Ce(Ⅲ)/(Ⅳ) catalyzed BZ reaction in CSTR. Flow rate was set as control parameter and several kinds of complex oscillations were found in this model. When control parameter was decreased, a sequence of transition from steady state to complex oscillations at high flow rate and then from complex oscillations to steady state at low flow rate was found.
	TO cite this article:Xiong Xiaogen,Lu Yongchao. Complex oscillations in the simulation of Ce(Ⅲ)/(Ⅳ) catalyzed BZ reaction[OL].[ 5 May 2008] http://en.paper.edu.cn/en_releasepaper/content/21082


	8. The dynamical complexity in electrochemical oxidations of thiocyanate
	Liu Li ,Feng Jiamin ,Wu Guoguang ,Lv Xiaoli ,Gao Qingyu
	Chemistry 27 March 2008
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	Abstract:Kinetics and mechanism of the electrochemical oxidation of thiocyanate on a Pt electrode were investigated using various electrochemical methods, in which both current and potential oscillations have been observed. Cyclic voltammetry measurements illustrate that the oxidation process is through two steps. In addition to the oscillatory behavior, the system also exhibits bistability, in which the oxidation could be switched between a high and low current density states with a temporal potential perturbation. The presence of inert ions with stronger absorption also induces transitions from oscillatory to steady reactions in the thiocyanate system.
	TO cite this article:Liu Li ,Feng Jiamin ,Wu Guoguang , et al. The dynamical complexity in electrochemical oxidations of thiocyanate[OL].[27 March 2008] http://en.paper.edu.cn/en_releasepaper/content/19774


	9. Fabrication of sponge-like nanoporous platinum electrocatalysts for oxygen reduction through alloying and dealloying processes
	Jiang Ming,Lin Xiangqin,Zhang Zhixiang
	Chemistry 13 March 2008
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	Abstract:A novel sponge-like spherical nanoporous platinum (NPs-Pt) was generated through a facile way of electrodeposition followed by chemical etching at room temperature. First, a Pt-Cu alloy nanoparticles was electrodeposited on a glassy carbon electrode (GCE) using cyclic voltammetry (CV), and then Cu was etched off from the alloy in HNO3. FE-SEM, XPS, EIS and CV were used for characterization. Optimal conditions for the preparation were investigated. The NPs-Pt modified electrode (NPs-Pt/GCE) exhibited excellent electrocatalytic activity toward the oxygen reduction reaction (ORR). Moreover, the peak current of ORR at NPs-Pt/GCE was 4 times higher than that correspondingly prepared Pt nanoparticles modified electrode, showing much higher current sensitivity. The preparation method for the sponge-like nanoporous structure and the NPs-Pt modified electrode can be expected to have promising applications in the field of fuel cells and biosensors, etc.
	TO cite this article:Jiang Ming,Lin Xiangqin,Zhang Zhixiang. Fabrication of sponge-like nanoporous platinum electrocatalysts for oxygen reduction through alloying and dealloying processes[OL].[13 March 2008] http://en.paper.edu.cn/en_releasepaper/content/19286


	10. Influence of CoSi on the electrochemical hydrogen storage properties of MgNi alloy
	Yanhui Zhang,Lifang Jiao,Huatang Yuan,Yunyun Zhang,Li Liu,Yijing Wang
	Chemistry 21 January 2008
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	Abstract:MgNi and MgNi-CoSi were synthesized by mechanical alloying. The structural and electrochemical properties of the materials were investigated systematically. The results of structural test show that MgNi-CoSi has a better amorphous structure than MgNi. Charge-discharge studies show that the maximum discharge capacities of the alloy electrodes decrease but the cycle stabilities are improved remarkably with the introduction of CoSi. MgNi-CoSi which MA 10 h, performs the best among the as-prepared materials, the discharge capacity retention ratio is 57.6% at cycle 30, and that of MgNi is only 22.2%. Electrochemical impedance spectroscopy and liner polarization studies indicate that the electrochemical kinetics of MgNi is improved by CoSi. Potentiodynamic polarization curves show that the rate of corrosion of the MgNi-CoSi decreases. In conclusion, CoSi adding is an effective way to improve the cycle life of MgNi.
	TO cite this article:Yanhui Zhang,Lifang Jiao,Huatang Yuan, et al. Influence of CoSi on the electrochemical hydrogen storage properties of MgNi alloy[OL].[21 January 2008] http://en.paper.edu.cn/en_releasepaper/content/18234

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