Table of Contents

• Cover and Table of Contents for Vol.28 No. 3
• 2012, 28 (03): 0-0

• 1247Abstract/Metrics
• 1746 PDF(8455KB)

COMMUNICATION

• Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited
• ZHANG Yu, MA Ning, WANG Wei-Zhou
• The correlation between the X―H bond-length change and the corresponding X―H stretching frequency shift upon X ―H··&...
• 2012, 28 (03): 499-503 DOI: 10.3866/PKU.WHXB201112303

• 14322Abstract/Metrics
• 1913 PDF(653KB)

INVITED REVIEW

• Molecular Structures of Buried Polymer Interfaces and Biological Interfaces Detected by Sum Frequency Generation Vibrational Spectroscopy
• CHEN Zhan
• Molecular structures at interfaces determine interfacial properties. In order to optimize the interfacial structures to achieve im...
• 2012, 28 (03): 504-521 DOI: 10.3866/PKU.WHXB201201091

• 2714Abstract/Metrics
• 1244 PDF(1489KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Ultrafast Predissociation Dynamics of Excited State of Acrylic Acid
• ZHANG Rong-Rong, QIN Chao-Chao, LONG Jin-You, YANG Ming-Hui, ZHANG Bing
• The ultrafast predissociation dynamics of acrylic acid after excitation to the second electronically excited state (S
• 2012, 28 (03): 522-527 DOI: 10.3866/PKU.WHXB201201122

• 1988Abstract/Metrics
• 1394 PDF(1467KB)

• Effect of Hyperbranched Polyester on the Non-Isothermal Crystallization Behavior of Polyethylene Glycol
• LIU Jing-Ru, XU Jie, DONG Hong-Chao, YU Qiang
• The effect of hyperbranched polyester (HBP) on the non-isothermal crystallization behavior of polyethylene glycol (PEG) was studie...
• 2012, 28 (03): 528-535 DOI: 10.3866/PKU.WHXB201112202

• 1970Abstract/Metrics
• 1455 PDF(3459KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• A Computational Method for Specified Substructure Search in Inorganic Crystal Structures
• HUO Wei-Feng, LI Yi, LU Jun-Ran, YU Ji-Hong, XU Ru-Ren, LI Jing
• In this paper, a computational method for the substructure search in inorganic crystal structures is proposed. This method is base...
• 2012, 28 (03): 536-540 DOI: 10.3866/PKU.WHXB201201041

• 2158Abstract/Metrics
• 1333 PDF(552KB)

• MOLMAP Descriptor and Its Application to Mutagenicity Prediction
• ZHANG Qing-You, LONG Hai-Lin, FENG Xiu-Lin, SUO Jing-Jie, ZHANG Dan-Dan, LI Jing-Ya, XU Li-Zhuang, XU Lu
• The molecular mapping of atom-level properties (MOLMAP) descriptor was generated on the basis of chemical bond descriptors of a mo...
• 2012, 28 (03): 541-546 DOI: 10.3866/PKU.WHXB201112281

• 1788Abstract/Metrics
• 834 PDF(570KB)

• Predicting Hydrogen Storage Performances in Porous Aromatic Frameworks Containing Carboxylate Functional Groups with Divalent Metallic Cations
• MIAO Yan-Lin, SUN Huai, WANG Lin, SUN Ying-Xin
• We report force field predictions for the hydrogen uptakes of porous aromatic framework (PAF) materials containing carboxylate fun...
• 2012, 28 (03): 547-554 DOI: 10.3866/PKU.WHXB201112301

• 2418Abstract/Metrics
• 1101 PDF(1257KB)

• Structures and Nonlinear Optical Properties of the Alkalides M⁺aza222M′^- (M, M′=Li, Na, K)
• FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung
• Using density functional theory with the B3LYP functional, the optimized structures of the organic alkalides M⁺ aza222M...
• 2012, 28 (03): 555-560 DOI: 10.3866/PKU.WHXB201112212

• 2403Abstract/Metrics
• 1040 PDF(705KB)

• Asymmetric Michael Addition between Nitroolefins and Sulfur Ylides Catalyzed by a Thiourea Organocatalyst
• SUN Xiang-Ting, ZHANG Dong-Ju, FENG Da-Cheng, LIU Cheng-Bu
• Using density functional theory calculations, we have studied the 1-(2-chlorophenyl)-2-thiourea catalyzed reaction of nitrostyrene...
• 2012, 28 (03): 561-566 DOI: 10.3866/PKU.WHXB201201112

• 2683Abstract/Metrics
• 1238 PDF(1228KB)

• Effect of O/N Substitutive Doping on the Band Structure and Transport Properties of the zigzag Boron Nitride Narrow-Nanoribbons
• CHEN Yu-Hang, ZHANG Chao-Min, WU Jian-Bao, LIN Qi
• By performing first-principles calculations and non-equilibrium Green's function, the energy band structure, transmission spectrum...
• 2012, 28 (03): 567-572 DOI: 10.3866/PKU.WHXB201112071

• 2398Abstract/Metrics
• 1003 PDF(819KB)

• Molecular Dynamics Simulation of the Desalination of Sea Water by a Forward Osmosis Membrane Containing Charged Carbon Nanotubes
• LI Hai-Lan, JIA Yu-Xiang, HU Yang-Dong
• Spurred by traditional membrane science in which a charged membrane can improve separation efficiency, a forward osmosis membrane ...
• 2012, 28 (03): 573-577 DOI: 10.3866/PKU.WHXB201112191

• 3855Abstract/Metrics
• 1824 PDF(1418KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Preparation of Single-Crystalline TiO₂ Nanowires and Their Application in Flexible Dye-Sensitized Solar Cells
• XIAO Yao-Ming, WU Ji-Huai, YUE Gen-Tian, LIN Jian-Ming, HUANG Miao-Liang, FAN Le-Qing, LAN Zhang
• Single-crystalline TiO₂ nanowires (SCTNWs) were prepared using a hydrothermal growth method. The (010) crystal face of ...
• 2012, 28 (03): 578-584 DOI: 10.3866/PKU.WHXB201201032

• 3439Abstract/Metrics
• 2526 PDF(1645KB)

• Electrochemical Properties of an Agarose-Based Magnetic Polymer Electrolyte in Dye-Sensitized Solar Cells
• GUO Xue-Yi, YI Peng-Fei, WANG Wei-Jia, YANG Ying
• In order to enhance the dispersion of Fe₃O₄ nanoparticles in polymer electrolytes for dyesensitized solar ce...
• 2012, 28 (03): 585-590 DOI: 10.3866/PKU.WHXB201112302

• 2285Abstract/Metrics
• 1455 PDF(1219KB)

• Photovoltaic Performance of Dye-Sensitized Solar Cells Based on Al-Doped TiO₂ Thin Films
• LIU Qiu-Ping, HUANG Hui-Juan, ZHOU Yang, DUAN Yan-Dong, SUN Qing-Wen, LIN Yuan
• Al-doped TiO₂ thin films were synthesized by the hydrothermal method. To prepare a working electrode, a TiO₂...
• 2012, 28 (03): 591-595 DOI: 10.3866/PKU.WHXB201112161

• 3325Abstract/Metrics
• 1390 PDF(842KB)

• Preparation and Electrochemical Performance of Aminoanthraquinone Derivative as Cathode Materials in Rechargeable Lithium Batteries
• ZHAO Lei, WANG An-Bang, WANG Wei-Kun, YU Zhong-Bao, CHEN Shi, YANG Yu-Sheng
• Two novel organic compounds, 5-amino-2,3-dihydro-1,4-dyhydroxy anthraquinone (ADDAQ) and 5-amino-1,4-dyhydroxy anthraquinone (ADAQ...
• 2012, 28 (03): 596-602 DOI: 10.3866/PKU.WHXB201112261

• 2287Abstract/Metrics
• 1318 PDF(663KB)

• Electrocatalytic Performance and Pseudo-Capacitive Characteristics of Modified Graphite Electrode with Fe³⁺/Fe²⁺ in H₂SO₄ Solution
• SUN Ya-Ping, FAN Xin-Zhuang, LU Yong-Hong, XU Hai-Bo
• The electrocatalytic performance and pseudocapacitive characteristics of a modified graphite electrode (MGE) with Fe³⁺/...
• 2012, 28 (03): 603-608 DOI: 10.3866/PKU.WHXB201112272

• 2323Abstract/Metrics
• 1162 PDF(1729KB)

• Carbon Nanotube/Polyaniline/Graphene Composite Paper and Its Electrochemical Capacitance Behaviors
• JIN Yu, CHEN Hong-Yuan, CHEN Ming-Hai, LIU Ning, LI Qing-Wen
• Flexible carbon nanotube/polyaniline/graphene (CNT/PANI/GR) composite papers were prepared by electrochemical polymerization of PA...
• 2012, 28 (03): 609-614 DOI: 10.3866/PKU.WHXB201201162

• 6026Abstract/Metrics
• 2949 PDF(969KB)

• Development and Application of Virtual Potentiostat on Electrochemical Corrosion Measurement
• SUN Feng-Juan WANG Jia
• A potentiostat is a fundamental piece of equipment for the study of corrosion electrochemistry and research into the application o...
• 2012, 28 (03): 615-622 DOI: 10.3866/PKU.WHXB201201101

• 1971Abstract/Metrics
• 1605 PDF(2899KB)

• Corrosion Inhibition Performance of Carbon Steel in Brine Solution Containing H₂S and CO₂by Novel Gemini Surfactants
• ZHAO Jing-Mao, LI Jun
• A series of novel gemini surfactants containing hydroxyl group have been synthesized including 1,3-bis(dodecyl dimethyl ammonium c...
• 2012, 28 (03): 623-629 DOI: 10.3866/PKU.WHXB201112293

• 2611Abstract/Metrics
• 1221 PDF(583KB)

• Hydrothermal Synthesis and Amperometric Determination of Hydrogen Peroxide of Highly-Dispersed MnO₂ Nanofibers
• HE Sai-Nan, HU Cai-Yuan, XIAO Ge, ZHENG Hua-Jun
• A high dispersed nanofiber cryptomelane-type manganese dioxide was synthesized by a facile hydrothermal reduction route. The morph...
• 2012, 28 (03): 630-634 DOI: 10.3866/PKU.WHXB201112214

• 2131Abstract/Metrics
• 1383 PDF(1590KB)

CATALYSIS AND SURFACE SCIENCE

• Preparation and Visible Light Photocatalytic Activity of Fe-N Codoped TiO₂ Nanotube Arrays
• WU Qi, SU Yu-Feng, SUN Lan, WANG Meng-Ye, WANG Ying-Ying, LIN Chang-Jian
• Fe-N codoped TiO₂ nanotube arrays were fabricated by anodization of Ti, followed by wet immersion and annealing post-tr...
• 2012, 28 (03): 635-640 DOI: 10.3866/PKU.WHXB201112231

• 2978Abstract/Metrics
• 1932 PDF(1650KB)

• Effect of Fluoride Doping and Adsorption on the Photocatalytic Activity of TiO₂
• GAO Yue-Jun, XU Yi-Ming
• It has been reported that bulk doping or surface modification of TiO₂ with fluoride ions can enhance its photocatalytic...
• 2012, 28 (03): 641-646 DOI: 10.3866/PKU.WHXB201201161

• 3836Abstract/Metrics
• 1678 PDF(558KB)

• Preparation, Characterization and Photocatalytic Performance of Ag/BiOX (X=Cl, Br, I) Composite Photocatalysts
• YU Chang-Lin, CAO Fang-Fang, SHU Qing, BAO Yu-Long, XIE Zhi-Peng, YU Jimmy C, YANG Kai
• A series of novel bismuth oxyhalide Ag/BiOX (X=Cl, Br, I) composite photocatalysts were synthesized by a solution-based photodepos...
• 2012, 28 (03): 647-653 DOI: 10.3866/PKU.WHXB201201051

• 3653Abstract/Metrics
• 2077 PDF(1768KB)

• Controllable Synthesis and Photocatalytic Performance of Bismuth Phosphate Nanorods
• LIU Yan-Fang, MA Xin-Guo, YI Xin, ZHU Yong-Fa
• BiPO₄ nanorods with controlled morphologies were fabricated using a hydrothermal method. The photocatalytic activity of...
• 2012, 28 (03): 654-660 DOI: 10.3866/PKU.WHXB201112232

• 3608Abstract/Metrics
• 2003 PDF(1747KB)

• Effect of Citric Acid on the Hydrodesulfurization Performance of Ni₂P/TiO₂-Al₂O₃ Catalyst
• SONG Hua, ZHANG Yong-Jiang, SONG Hua-Lin, DAI Min
• A TiO₂-Al₂O₃ complex support was prepared by the sol-gel method. Nickel phosphide catalyst, Ni
• 2012, 28 (03): 661-666 DOI: 10.3866/PKU.WHXB201112291

• 2322Abstract/Metrics
• 1226 PDF(645KB)

• Effect of Calcination Temperature of Monodispersed SiO₂ on the Performance of Rh-Based Catalysts for CO Hydrogenation
• YU Jun, MAO Dong-Sen, GUO Qiang-Sheng, HAN Lu-Peng, LU Guan-Zhong
• Based on a comparison of catalytic performances of Rh-Mn-Li/SiO₂ catalysts, in which commercial SiO₂ and mon...
• 2012, 28 (03): 667-673 DOI: 10.3866/PKU.WHXB201112221

• 1795Abstract/Metrics
• 1098 PDF(881KB)

• Modified Bauxite Supported Ruthenium Catalysts for Hydrogen Evolution in the Water-Gas Shift Reaction
• JIANG Li-Long, MA Yong-De, CAO Yan-Ning, YANG Yang, WEI Ke-Mei
• Hydrothermally treated bauxite with high surface area was used as a ruthenium-based catalyst support. A series of Ru/bauxite and 2...
• 2012, 28 (03): 674-680 DOI: 10.3866/PKU.WHXB201112271

• 1909Abstract/Metrics
• 1214 PDF(541KB)

• Promotional Effect of Cerium Oxide on the Catalytic Properties of Ce-Mn-Ti-O Catalysts for Selective Catalytic Reduction of NO
• ZHUANG Ke, QIU Jing, XU Bo-Lian, FAN Yi-Ning
• The promotional effect of cerium oxide on the catalytic properties of Ce-Mn-Ti-O composite oxide catalysts prepared by the sol-gel...
• 2012, 28 (03): 681-685 DOI: 10.3866/PKU.WHXB201111141

• 2511Abstract/Metrics
• 1232 PDF(505KB)

• Production of 5-Hydroxymethylfurfural from Inulin Catalyzed by Sulfonated Amorphous Carbon in an Ionic Liquid
• GONG Yan-Yan, LIU Min, JIA Song-Yan, FENG Jian-Ping, SONG Chun-Shan, GUO Xin-Wen
• The production of 5-hydroxylmethylfurfural (HMF) from inulin over sulfonated amorphous carbon was studied in an ionic liquid, 1-bu...
• 2012, 28 (03): 686-692 DOI: 10.3866/PKU.WHXB201112292

• 2595Abstract/Metrics
• 1706 PDF(1597KB)

• Solution-Phase Synthesis of Superhydrophobic Copper Surface with Dual Scale Roughness
• XU Fei-Yan, LIU Li-Jun, QIN Jian, LIU Bei, MEI Shuang
• A copper sulfide film with dual scale micro- and nano-structured roughness was constructed on copper foil via a facile solution-ph...
• 2012, 28 (03): 693-698 DOI: 10.3866/PKU.WHXB201201111

• 2797Abstract/Metrics
• Supporting Info
• 1407 PDF(1406KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Optical Properties and Energy Transfer of Sr_1-x-yMgP₂O₇:xCe³⁺,yTb³⁺ Phosphor under Ultraviolet Excitation
• DOU Xi-Hua, ZHAO Wei-Ren, SONG En-Hai, MIN Hua-Chu
• Sr_1-x-yMgP₂O₇:xCe³⁺,yTb³⁺ phosphors wer...
• 2012, 28 (03): 699-705 DOI: 10.3866/PKU.WHXB201201121

• 3022Abstract/Metrics
• 1734 PDF(1338KB)

• Tunable White Emitting in Ternary Ce/Tb/Sm Codoped CaO-B₂O₃-SiO₂ Glasses
• QIAO Yin-Po, ZHU Zhen-Feng, ZHANG Yan-Bin, LIU Dian-Guang, WANG Bing-Qing, ZHANG Zhi-Chun
• A series of luminescent glasses composed of CaO-B₂O₃-SiO₂ codoped with samarium oxide (Sm₂
• 2012, 28 (03): 706-710 DOI: 10.3866/PKU.WHXB201112162

• 3411Abstract/Metrics
• 1276 PDF(691KB)

PHYSICAL CHEMISTRY OF MATERIALS

• In situ Preparation of Epoxy-Based Conductive Nanocomposites Containing Nanosilver-Decorated Carbon Nanotubes
• LIU Kong-Hua, LIU Lan, GAO Hong, LUO Yuan-Fang, JIA De-Min
• Nanosilver-decorated carbon nanotubes (CNTs) were prepared by introducing CNTs and silver acetate into an epoxy-imidazole curing s...
• 2012, 28 (03): 711-719 DOI: 10.3866/PKU.WHXB201112213

• 2213Abstract/Metrics
• 1117 PDF(1002KB)

• Designed Synthesis and Crystallization of Fe-Al-EU-1 Zeolites Containing Framework-Iron
• YANG Dong-Hua, ZHAO Jun-Fu, ZHANG Jun-Liang, DOU Tao, WU Zhong-Hua, CHEN Zhong-Jun
• Highly crystalline Fe-Al-EU-1 zeolites were hydrothermally synthesized in a HMBr₂-Na₂OAl₂O_3<...
• 2012, 28 (03): 720-728 DOI: 10.3866/PKU.WHXB201201031

• 2516Abstract/Metrics
• 1503 PDF(2537KB)

• Preparation and Magnetic Properties of La-Co Co-Doped M-Type Strontium Ferrite Nanofibres
• DAI Jian-Feng, GAO Hui-Fang, WANG Jun-Hong, FU Bi
• Polyethylene pyrrole (PVP) and metal nitrate were used as precursors, La and Co co-doped M-type strontium ferrites Sr_1-x<...
• 2012, 28 (03): 729-732 DOI: 10.3866/PKU.WHXB201112211

• 1955Abstract/Metrics
• 1160 PDF(743KB)

• Efficient Blue Emission from Small-Molecule Organosilicon Monomer N-(3-Trimethoxysilylethyl)ethylenediamine
• XU Zou-Ming, WANG Yu-Xia, DAI Peng, KONG Wei-Quan
• We investigated the electronic structure, photophysical properties, and thermal stability of N- (3-trimethoxysilylethyl)e...
• 2012, 28 (03): 733-738 DOI: 10.3866/PKU.WHXB201201131

• 2457Abstract/Metrics
• 928 PDF(1663KB)