物理化学学报 (Wuli Huaxue Xuebao) 第 29 卷第 4 期 (2013 年 4 月 )

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4 物理化学学报 (Wuli Huaxue Xuebao) 第 29 卷第 4 期 (2013 年 4 月 ) 目 综述类石墨烯二硫化钼及其在光电子器件上的应用 汤鹏肖坚坚郑超王石陈润锋 (667) 热力学, 动力学和结构化学 1- 丁基 -3- 甲基咪唑六氟磷酸盐 + 水 + 醇体系的相行为 宁 汇 侯民强 梅清清 杨德重 韩布兴 (678) C 2(X 1 Σ g+ ) 自由基与不饱和碳氢化合物反应的温度效应 胡仁志 谢品华 张 群 司福祺 陈 旸 (683) 正癸烷与二甲苯在超临界压力下的热裂解 周 灏 毛 佳 汪必耀 朱 权 王健礼 李象远 (689) N- 乙基丙酰胺的飞秒二维红外光谱 石纪培 赵 娟 杨 帆 王建平 (695) [Fe(N 2H 5) 2(SO 4) 2] n 的合成 结构和磁性质 王艳君 贾丽慧 王炳武 (701) 理论与计算化学部分水解的疏水改性聚丙烯酰胺分子构型与体相行为的关系 袁 瑞 李 英 方洪波 王 玮 (706) 氩蒸气在球形固体颗粒上异质核化的分子动力学模拟 宋粉红 刘 朝 周 轩 (715) 苯乙烯在 Ag(111) 和 Ag(110) 表面环氧化反应结构敏感性的理论研究 王 晨 魏子章 吕永康 邢 斌 王贵昌 (723) 氨基酸分子的光学活性和频效应 应 晓 李红刚 刘海洋 王 惠 计亮年 (731) ClF - 分子离子的结构与势能函数 李 松 陈善俊 朱德生 韦建军 (737) 红移型 Cu(II) 离子比率荧光探针的光物理性质 崔俐丽 周丹红 李苗苗 (745) H-ZSM-5 分子筛催化二甲苯异构化的反应机理 李玲玲 聂小娃 宋春山 郭新闻 (754) 电化学和新能源 Ge 4+ Sn 4+ 掺杂尖晶石 LiMn 2O 4 的合成与电化学表征 熊礼龙 徐友龙 陶 韬 (763) 催化和表面科学 银含量对二氧化硅固载磷钨酸银催化四氢呋喃聚合反应性能的影响 张 坡 黄 明 储 伟 罗仕忠 李 通 (770) 没食子酸铋锆的制备 表征及其燃烧催化作用 赵凤起 张 衡 安 亭 张晓宏 仪建华 徐司雨 汪营磊 (777) 负载纳米银复合微球制备及其催化性能 郝敏敏 李 晨 余 敏 张 颖 (785) 热处理碳载 Fe- 三聚氰胺及 Fe-g-C 3N 4 催化剂的氧还原催化性能 李 赏 王家堂 陈锐鑫 赵 伟 钱 柳 潘 牧 (792) Fe 3O 4 改性的 Ru/γ-Al 2O 3 催化剂的原位液相加氢性能 陈傲昂 许响生 华焱祥 顾辉子 严新焕 (799) 预处理方法对 Ni-Co 双金属催化剂性能与结构的影响 赵 健 周 伟 徐军科 马建新 (806) 表面 Cu 2O 纳米颗粒修饰高效促进 γ-bi 2MoO 6 的可见光催化活性 杨自嵘 彭杰庭 韩玉琦 王 芳 刘 倩 张 扬 敏世雄 (813) 烧结型 NdFeB 永磁体表面有机纳米复合膜的制备及性能 刘 秦 康志新 方 刚 (821) 氧化石墨烯对水中内分泌干扰物双酚 A 的吸附性能 徐 婧 朱永法 (829) NO 2 在 Ag/Pt(110) 双金属表面上的吸附和分解 李金兵 姜志全 黄伟新 (837) 次

5 生物物理化学苯磺酰胺从碳酸酐酶 II 中脱离过程的分子动力学模拟 孙维琦 张继龙 郑清川 孙志伟 张红星 (843) 静电排斥表面诱导溶菌酶分子站立 白 姝 李 浩 张 麟 (849) 材料物理化学稀碱溶液中水热法制备柔性 TiO 2 纳米须薄膜的生长机制及表征 邓 杰 陶 杰 吴 涛 陶海军 (858) 纳米多孔金薄膜的表面等离子体共振传感特性 张 喆 逯丹凤 祁志美 (867) 碱式硫酸锌转化法制备 ZnO 多孔片及其光致发光性能 何 朋 高相东 吴历斌 蒋正武 王彩露 李效民 (874) 单分散 SnO 2 中空微纳米球的制备和性质 蔡宏敏 任素贞 王 萌 贾翠英 (881) 第十三届全国均相催化学术讨论会第一轮通知 (688) 中国化学会第十四届胶体与界面化学会议 (736) 第十七次全国电化学大会第一轮通知 (812) 中国化学会第四届全国热分析动力学与热动力学学术会议第二轮通知 (873) 本期责任编辑 : 熊 英

6 ACTA PHYSICO CHIMICA SINICA Vol. 29 No.4 (April, 2013) COVER The cover image presents the schematic illustration of the synthetic route of a vertically grown TiO 2 nanowhisker film. On page 858, DENG et al. demonstrate that the nanowhiskers experience splitting conversion from nanobelts to nanowire harnesses and finally nanowires, and suitable hydrothermal conditions such as the dilute NaOH solution and the higher hydrothermal can cause the vertical growth of the nanowhisker film. Graphene-Like Molybdenum Disulfide and Its Application in Optoelectronic Devices CONTENTS REVIEW TANG Peng XIAO Jian-Jian ZHENG Chao WANG Shi CHEN Run-Feng Acta Phys. Chim. Sin. 2013, 29 (4), Graphene-like molybdenum disulfide, which has a two-dimensional layered nanostructure and unique energy band structure, has emerged as a promising material for optoelectronic devices. Phase Behaviors of 1-Butyl-3- methylimidazolium Hexafluorophosphate+ Water+Alcohol Systems THERMODYNAMICS, KINETICS, AND STRUCTURE CHEMISTRY NING Hui HOU Min-Qiang MEI Qing-Qing YANG De-Zhong HAN Bu-Xing Acta Phys. Chim. Sin. 2013, 29 (4), [bmim][pf 6]+water+1-propanol and [bmim][pf 6]+water+2-propanol have very different phase behaviors at K and ambient pressure.

7 Temperature Dependence of C 2(X 1 Σ g+ ) in Reactions with Unsaturated Hydrocarbons HU Ren-Zhi ZHANG Qun CHEN Yang XIE Pin-Hua SI Fu-Qi Bimolecular rate constants for the reactions of C 2(X 1 Σ g+ ) with unsaturated hydrocarbons were measured over the temperature range K. Acta Phys. Chim. Sin. 2013, 29 (4), Pyrolysis of n-decane and Dimethylbenzene under Supercritical Pressure ZHOU Hao WANG Bi-Yao WANG Jian-Li MAO Jia ZHU Quan LI Xiang-Yuan Under supercritical pressure without oxygen, n-decane pyrolyzes more readily than dimethylbenzene because of its lower binding energies. Acta Phys. Chim. Sin. 2013, 29 (4), Femtosecond Two-Dimensional Infrared Spectroscopy of N-Ethypropionamide SHI Ji-Pei YANG Fan ZHAO Juan WANG Jian-Ping The structural dynamics of N-ethylpropionamide, a model compound of β-peptides, are revealed by oneand two-dimensional infrared spectroscopy and computational studies. Acta Phys. Chim. Sin. 2013, 29 (4), Synthesis, Structure and Magnetic Properties of Iron(II) Sulfate Containing Hydrazine WANG Yan-Jun WANG Bing-Wu JIA Li-Hui A rare chain-like iron(ii) complex containing hydrazine that shows antiferromagnetic ordering behavior is prepared. Acta Phys. Chim. Sin. 2013, 29 (4),

8 Relationship between Molecular Configuration and Phase Behavior of Partially Hydrolyzed Hydrophobically Modified Polyacrylamide THEORETICAL AND COMPUTATIONAL CHEMISTRY YUAN Rui LI Ying FANG Hong-Bo WANG Wei Acta Phys. Chim. Sin. 2013, 29 (4), Molecular Dynamics Simulation of Heterogeneous Nucleation of Argon Vapor onto a Spherical Solid Particle SONG Fen-Hong ZHOU Xuan LIU Chao The type and arrangement of the polymer chain repeating unit determined the properties of HMHPAM in aqueous solution. In a pre-existing nucleus system, a critical cooling rate exists at which homogeneous nucleation emerges and coexists with heterogeneous nucleation. Acta Phys. Chim. Sin. 2013, 29 (4), Theoretical Investigation of Structure- Sensitivity of Styrene Epoxidation on Ag(111) and Ag(110) Surfaces WANG Chen WEI Zi-Zhang LÜ Yong-Kang XING Bin WANG Gui-Chang Acta Phys. Chim. Sin. 2013, 29 (4), Optically Active Sum Frequency Generation of Amino Acid Molecules YING Xiao LIU Hai-Yang JI Liang-Nian LI Hong-Gang WANG Hui Acta Phys. Chim. Sin. 2013, 29 (4), Kinetic simulation results show that the selectivity for styrene epoxidation is higher on Ag(111) surface than on Ag(110) surface, which may be due to the energy barrier for the styrene epoxidation being higher than that for the formation of phenyl acetaldehyde and its combustion intermediate. Ab initio and sum-over-states calculations of optically active sum frequency generation spectra of chiral amino acid molecules demonstrate that it is preferable to use the dipole velocity formalism over the dipole length method in these simulations.

9 Structure and Potential Energy Function of ClF - Molecular Ion LI Song CHEN Shan-Jun ZHU De-Sheng WEI Jian-Jun High-level computations were performed for 35 ClF - and 37 ClF - (X 2 Σ + ). Molecular structure, analytical potential energy curves, and spectroscopic constants were determined. Acta Phys. Chim. Sin. 2013, 29 (4), Photophysical Properties of a Red-Shift Cu(II) Ratiometric Fluorescent Chemosensor CUI Li-Li ZHOU Dan-Hong LI Miao-Miao The photophysical properties of a fluorescent sensor for Cu(II) were studied by time-dependent density functional theory and the mechanism for the red shift of fluorescent emission was investigated. Acta Phys. Chim. Sin. 2013, 29 (4), Isomerization Mechanism of Xylene Catalyzed by H-ZSM-5 Molecular Sieve LI Ling-Ling NIE Xiao-Wa SONG Chun-Shan GUO Xin-Wen The isomerization of xylene on the external surface and in the pores of H-ZSM-5 molecular sieve is studied theoretically. Acta Phys. Chim. Sin. 2013, 29 (4), Synthesis and Electrochemical Characterization of Ge 4+, Sn 4+ Doped Spinel LiMn 2O 4 ELECTROCHEMISTRY AND NEW ENERGY XIONG Li-Long TAO Tao XU You-Long Acta Phys. Chim. Sin. 2013, 29 (4), Ge 4+, Sn 4+ modified LiMn 2O 4 materials are synthesized and the effect of the dopant ions on electrochemical performance is investigated.

10 CATALYSIS AND SURFACE SCIENCE Effect of Silver Content on Catalytic Performances of SiO 2-Supported Silver Tungstophoric Acid for the Synthesis of Polytetrahydrofuran ZHANG Po CHU Wei LI Tong HUANG Ming LUO Shi-Zhong Acta Phys. Chim. Sin. 2013, 29 (4), Preparation, Characterization and Combustion Catalytic Action of Bismuth/Zirconium Gallate ZHAO Feng-Qi ZHANG Heng AN Ting ZHANG Xiao-Hong YI Jian-Hua XU Si-Yu WANG Ying-Lei H 3PW 12O 40 catalysts supported on silica with relatively large pore diameter showed good performance. The activities and stabilities of the supported Ag 2HPW 12O 40 catalysts were higher than those of a supported H 3PW 12O 40 catalyst. Bismuth/zirconium gallate (Gal- BiZr) was synthesized and characterized firstly, and its thermal behavior, decomposition mechanism, and combustion catalytic action were investigated. Acta Phys. Chim. Sin. 2013, 29 (4), Synthesis and Catalytic Activity of Silver Nanoparticles Immobilized onto Composite Microspheres HAO Min-Min LI Chen YU Min ZHANG Ying The catalytic activity of silver nanoparticles immobilized onto composite microgels was controllable by adjusting the thermo-sensitivity of polymer template. Acta Phys. Chim. Sin. 2013, 29 (4), Catalytic Performance of Heat-Treated Fe-Melamine/C and Fe-g-C 3N 4/C Electrocatalysts for Oxygen Reduction Reaction LI Shang WANG Jia-Tang CHEN Rui-Xin ZHAO Wei QIAN Liu PAN Mu Fe-N/C electrocatalysts using melamine and its polymer as complex ligands are fabricated for use in the oxygen reduction reaction. Acta Phys. Chim. Sin. 2013, 29 (4),

11 Fe 3O 4 Modified Alumina Supported Ruthenium Catalyst for Novel In-situ Liquid Phase Catalytic Hydrogenation CHEN Ao-Ang HUA Yan-Xiang YAN Xin-Huan XU Xiang-Sheng GU Hui-Zi Carbon and CO coverage were the main reasons for Ru-Fe 3O 4/γ-Al 2O 3 catalyst deactivation, and the catalyst could be regenerated by calcination and water-gas-shift (WGS) reaction (or Fischer-Tropsch synthesis (FTS)). Acta Phys. Chim. Sin. 2013, 29 (4), Effect of Pretreatment Routes on the Performance and Structure of Ni-Co Bimetallic Catalysts ZHAO Jian XU Jun-Ke ZHOU Wei MA Jian-Xin The reactivity, carbon and sintering resistance of catalysts pretreated by HCD were notably enhanced and the induction period was basically eliminated. Acta Phys. Chim. Sin. 2013, 29 (4), Significantly Improved Visible Light Photocatalytic Activity of γ-bi 2MoO 6 by Surface Modification with Cu 2O Nanoparticles YANG Zi-Rong PENG Jie-Ting HAN Yu-Qi WANG Fang LIU Qian ZHANG Yang MIN Shi-Xiong Acta Phys. Chim. Sin. 2013, 29 (4), Preparation and Properties of Polymeric Nano Composite Film on Surface of Sintered NdFeB Permanent Magnet The formation of p-n junction between Cu 2O and γ-bi 2MoO 6 greatly restrains the charge recombination process and enhances the photocatalytic activity of γ-bi 2MoO 6. LIU Qin KANG Zhi-Xin FANG Gang Acta Phys. Chim. Sin. 2013, 29 (4), A composite polymer film with excellent micro-tribological properties is prepared by self-assembly and polymer plating techniques.

12 Elimination of Bisphenol A from Water via Graphene Oxide Adsorption XU Jing ZHU Yong-Fa Acta Phys. Chim. Sin. 2013, 29 (4), The excellent adsorption capacity and high adsorption rate of GO result from its sheet-like structure and abundant oxygen-containing groups. Adsorption and Decomposition of NO 2 on Ag/Pt(110) Bimetallic Surface LI Jin-Bing JIANG Zhi-Quan HUANG Wei-Xin Compared with clean Pt(110)-(1 2) surface, 0.66 ML-Ag/Pt(110) bimetallic surface exhibits a slightly reduced activity towards the decomposition of NO 2 but a remarkably weakened interaction with O adatoms, and thus is a likely active structure for the low-temperature decomposition of NO x. Acta Phys. Chim. Sin. 2013, 29 (4), BIOPHYSICAL CHEMISTRY Molecular Dynamics Simulations of the Unbinding of Phenylsulfonamide from Carbonic Anhydrase II SUN Wei-Qi ZHANG Ji-Long ZHENG Qing-Chuan SUN Zhi-Wei ZHANG Hong-Xing Molecular dynamics simulations illustrate the important role of three residues in the pathway of phenylsulfonamide unbinding from carbonic anhydrase II. Acta Phys. Chim. Sin. 2013, 29 (4), Standing Orientation of Lysozymes Induced by Electrostatically Repulsive Surface BAI Shu LI Hao ZHANG Lin Lysozyme molecule becomes standing on an electrostatically repulsive surface. Acta Phys. Chim. Sin. 2013, 29 (4),

13 PHYSICAL CHEMISTRY OF MATERIALS Growth Mechanism and Characterization of Flexible TiO 2 Nanowhisker Films Hydrothermally Synthesized in Dilute Alkaline Solution DENG Jie WU Tao TAO Jie TAO Hai-Jun The vertical growth of the flexible TiO 2 nanowhisker film was due to a cooperative effect of the dilute NaOH solution and higher hydrothermal temperature. Acta Phys. Chim. Sin. 2013, 29 (4), Surface Plasmon Resonance Sensing Properties of Nanoporous Gold Thin Films ZHANG Zhe QI Zhi-Mei LU Dan-Feng Spectral surface plasmon resonance sensing properties of nanoporous gold layers prepared from sputtered Au-Ag alloy films were investigated in detail. Acta Phys. Chim. Sin. 2013, 29 (4), Porous ZnO Sheets Transformed from Zinc Sulfate Hydroxide Hydrate and Their Photoluminescence Performance HE Peng GAO Xiang-Dong WU Li-Bin JIANG Zheng-Wu WANG Cai-Lu LI Xiao-Min Acta Phys. Chim. Sin. 2013, 29 (4), Preparation and Properties of Monodisperse SnO 2 Hollow Micro/Nano Spheres Porous ZnO sheets with a single ultraviolet emission are fabricated from zinc sulfate hydroxide hydrate. CAI Hong-Min WANG Meng REN Su-Zhen JIA Cui-Ying Acta Phys. Chim. Sin. 2013, 29 (4), Well-defined hollow SnO 2 micro/nano spheres with enhanced oxygen vacancies were synthesized by a template-controlled hydrolysis approach followed by calcination.

14 物理化学学报 编辑委员会 The Editorial Committee of Acta Physico Chimica Sinica 顾 问 (Advisory Board) 韩德刚 HAN De Gang 江龙 JIANG Long 江元生 JIANG Yuan Sheng 黎乐民梁敬魁刘若庄 LI Le Min LIANG Jing Kui LIU Ruo Zhuang 彭少逸田昭武 PENG Shao Yi TIAN Zhao Wu 吴国是张存浩 WU Guo Shi ZHANG Cun Hao 主任 (Editor in Chief) 唐有祺 TANG You Qi 常务副主任 (Executive Associate Editor in Chief) 赵新生 ZHAO Xin Sheng 副主任 (Associate Editor in Chief) 包信和 BAO Xin He 郭荣 GUO Rong 委 陈经广 CHEN Jing Guang 陈 晓 CHEN Xiao 陈 政 CHEN Zheng 戴海龙 DAI Hai Lung 段 雪 DUAN Xue 方维海 FANG Wei Hai 房 喻 FANG Yu 付贤智 FU Xian Zhi 关乃佳 GUAN Nai Jia 韩布兴 HAN Bu Xing 韩克利 HAN Ke Li 贺鹤勇 HE He Yong 孙世刚 SUN Shi Gang 吴凯 WU Kai 员 (Members of the Executive Committee) 侯建国 HOU Jian Guo 黄建滨 HUANG Jian Bin 黄 维 HUANG Wei 来鲁华 LAI Lu Hua 李浩然 LI Hao Ran 黎书华 LI Shu Hua 李象远 LI Xiang Yuan 李晓原 LI Xiao Yuan 刘刚玉 LIU Gang Yu 刘 俊 LIU Jun 刘鸣华 LIU Ming Hua 刘世林 LIU Shi Lin 吴云东 WU Yun Dong 姚建年 YAO Jian Nian 刘述斌 LIU Shu-Bin 刘文剑 LIU Wen Jian 刘忠范 LIU Zhong Fan 庞代文 PANG Dai Wen 帅志刚 SHUAI Zhi Gang 苏成勇 SU Cheng Yong 万立骏 WAN Li Jun 王 野 WANG Ye 王振纲 WANG Zhen Gang 夏春谷 XIA Chun Gu 夏兴华 XIA Xing Hua 谢晓亮 XIE Xiao Liang 许国勤 XU Guo Qin 徐 昕 XU Xin 薛其坤 XUE Qi Kun 杨金龙 YANG Jin Long 杨俊林 YANG Jun Lin 杨伟涛 YANG Wei Tao 尉志武 YU Zhi Wu 张建平 ZHANG Jian Ping 张金中 ZHANG Jin Zhong 郑兰荪 ZHENG Lan Sun 周鸣飞 ZHOU Ming Fei 朱永法 ZHU Yong Fa 编辑部成员黄路欧阳贱华王竑熊英於秀芝周虹 编辑出版者 地 电 传 主 址 话 真 编 主管单位 印刷者 国内总发行 国内订购 国外发行 物理化学学报 (WULI HUAXUE XUEBAO) 第 29 卷第 4 期 ( ) ACTA PHYSICO CHIMICA SINICA, Vol.29, No.4 (April, 2013) 北京大学化学与分子工程学院 物理化学学报 编辑部 北京大学化学楼 ( 邮政编码 ) , 唐有祺 中国科学技术协会 北京科信印刷有限公司 北京报刊发行局 全国各邮局 中国国际图书贸易总公司 Code No 1443 MO 月刊 (1985 年创刊 ) Monthly (First volume appeared in 1985) Editor and Publisher: Editorial Board of Address: Acta Physico Chimica Sinica (Wuli Huaxue Xuebao) Chemistry Building Peking University Beijing , P. R. China Tel: , whxb@pku.edu.cn Website: 定价 : 元 2013 年 4 月 15 日出版国内邮发代号 : Fax: Chief Editor: Printer: Distributor: TANG You Qi Beijing Kexin Printing CO., LTD China International Book Trading Corporation (Code No 1443 MO)

从事科研工作以来, 在中高能重离子碰撞, 对称能密度依赖性, 强子 ( 反质子 质子 介子等 ) 引起的核反应机制, 超重核反应机制和其结构等方面共发表学术论文 70 余篇, 被引用 800 余次, 其中被 SCI 期刊引用 734 次

从事科研工作以来, 在中高能重离子碰撞, 对称能密度依赖性, 强子 ( 反质子 质子 介子等 ) 引起的核反应机制, 超重核反应机制和其结构等方面共发表学术论文 70 余篇, 被引用 800 余次, 其中被 SCI 期刊引用 734 次 从事科研工作以来, 在中高能重离子碰撞, 对称能密度依赖性, 强子 ( 反质子 质子 介子等 ) 引起的核反应机制, 超重核反应机制和其结构等方面共发表学术论文 70 余篇, 被引用 800 余次, 其中被 SCI 期刊引用 734 次 第一作者论文 43 篇 (SCI 收录论文 40 篇 ), 独立作者论文 15 篇, 第一作者论文被引用 600 余次 第二作者 ( 通讯作者 ) 论文 7 篇 其中单篇最高引用论文总被引用

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