Table of Contents

• Cover and Table of Contents for Vol.30 No. 6
• 2014, 30 (6): 0-0

• 432Abstract/Metrics
• 1203 PDF(9272KB)

REVIEW

• Recent Developments of Azatriphenylene Materials as n-Type Organic Semiconductors
• WU Nan, HE Zhi-Qun, XU Min, XIAO Wei-Kang
• Discotic liquid crystals are a new class of organic electronic materials, and most of these materials display hole-trans...
• 2014, 30 (6): 1001-1016 DOI: 10.3866/PKU.WHXB201404012

• 1381Abstract/Metrics
• 1299 PDF(769KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• A Reaction Mechanismof Polycyclic Aromatic Hydrocarbons for Gasoline Surrogate Fuels TRF
• LI Yan-Rong, PEI Yi-Qiang, QIN Jing, ZHANG Miao
• A detailed reaction mechanism consisting of 287 species and 1569 reactions for gasoline surrogate fuels TRF (toluene ref...
• 2014, 30 (6): 1017-1026 DOI: 10.3866/PKU.WHXB201401251

• 1391Abstract/Metrics
• 1041 PDF(3083KB)

• Systematic Approach to Automatic Construction of High-Temperature Combustion Mechanisms of Alkanes
• GUO Jun-Jiang, HUA Xiao-Xiao, WANG Fan, TAN Ning-Xin, LI Xiang-Yuan
• Detailed chemical kinetic mechanisms were developed using the automatic mechanismgeneration software ReaxGen to describe...
• 2014, 30 (6): 1027-1041 DOI: 10.3866/PKU.WHXB201404031

• 960Abstract/Metrics
• Supporting Info
• 953 PDF(5883KB)

• Construction and Analysis of a Chemical Kinetic Model for Monomethylhydrazine/Nitrogen Tetroxide Reactions
• BA Yan-Tao, HOU Ling-Yun, MAO Xiao-Fang, WANG Feng-Shan
• A reduced chemical kinetic model including 20 reactions and 23 species devoted to the gasphase reaction of monomethylhyd...
• 2014, 30 (6): 1042-1048 DOI: 10.3866/PKU.WHXB201404093

• 1846Abstract/Metrics
• 1449 PDF(586KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Near-Infrared Plasmon Study on N-Doped Hexagonal Graphene Nanostructures
• YIN Hai-Feng, ZHANG Hong, YUE Li
• Near-infrared plasmons in N-doped hexagonal graphene nanostructures were investigated using time-dependent density funct...
• 2014, 30 (6): 1049-1054 DOI: 10.3866/PKU.WHXB201404092

• 1184Abstract/Metrics
• 1107 PDF(754KB)

• First-Principles Study on the Microstructure of Triple-Phase Boundaries in the Ni/Yttria-Stabilized Zirconia Anode
• FU Zhao-Ming, WANG Ming-Yang, ZHANG Yan-Xing, ZHANG Na, YANG Zong-Xian
• Using the classical Monte Carlo method and density functional theory (DFT) calculations, various stable adsorption confi...
• 2014, 30 (6): 1055-1060 DOI: 10.3866/PKU.WHXB201404231

• 1220Abstract/Metrics
• 1152 PDF(931KB)

• Theoretical Study on the effect of a Single Water Molecule on the H₂O₂+Cl Gas Reaction
• XU Qiong, ZHANG Tian-Lei, Lü Wen-Bin, WANG Rui, WANG Zhi-Yin, WANG Wen-Liang, WANG Zhu-Qing
• The reaction mechanism and rate constant of the H2O2+Cl reaction, with and without a single water molecule, was investig...
• 2014, 30 (6): 1061-1070 DOI: 10.3866/PKU.WHXB201404032

• 1187Abstract/Metrics
• 1233 PDF(1350KB)

• Interaction and Properties of Proline-Zn^2+/1+/0 Complexes
• SUN Xiao-Ling, JIN Qin, WANG Yan-Ni, CAI Yue-Piao, WANG Chao-Jie
• The hybrid density functional theory (DFT) methods M062X and X3LYP with the TZVP and 6-311++G(2d, p)+LANL2DZ basis sets ...
• 2014, 30 (6): 1071-1085 DOI: 10.3866/PKU.WHXB201404151

• 850Abstract/Metrics
• Supporting Info
• 992 PDF(8455KB)

• Structure-Property Relationship for the Pharmacological and Toxicological Activity of Heterocyclic Compounds
• ZHU Zhi-Chen, WANG Qiang, JIA Qing-Zhu, XIA Shu-Qian, MA Pei-Sheng
• Heterocyclic molecules play a crucial role in health care and in pharmaceutical drug design. A large number of drugs use...
• 2014, 30 (6): 1086-1090 DOI: 10.3866/PKU.WHXB201404161

• 1008Abstract/Metrics
• Supporting Info
• 999 PDF(1194KB)

• Predicting the Protein Folding Rate Based on Sequence Feature Screening and Support Vector Regression
• LI Yong, ZHOU Wei, DAI Zhi-Jun, CHEN Yuan, WANG Zhi-Ming, YUAN Zhe-Ming
• Folding rate prediction plays an important role in clarifying the protein folding mechanism. In this work, we collected ...
• 2014, 30 (6): 1091-1098 DOI: 10.3866/PKU.WHXB201404091

• 919Abstract/Metrics
• 1023 PDF(663KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Effect of HF Treatment on the Photoelectrochemical Properties of a Hematite Thin Film Photoanode for Water Splitting
• HU Yu-Xiang, JIANG Chun-Xiang, FANG Liang, ZHENG Fen-Gang, DONG Wen, SU Xiao-Dong, SHEN Ming-Rong
• The effects of HF treatment on the photoelectrochemical (PEC) properties of sol-gel prepared hematite (α-Fe2O3) th...
• 2014, 30 (6): 1099-1106 DOI: 10.3866/PKU.WHXB201404282

• 1082Abstract/Metrics
• 1072 PDF(1702KB)

• Synthesis of Mesoporous TiO₂ Microspheres and Their Use as Scattering Layers in Quantum Dot Sensitized Solar Cells
• BAI Shou-Li, LU Wen-Hu, LI Dian-Qing, LI Xiao-Ning, FANG Yan-Yan, LIN Yuan
• Mesoporous TiO2 microspheres (MSs) were successfully synthesized by the direct hydrolysis of TiCl4 in ethanol aqueous so...
• 2014, 30 (6): 1107-1112 DOI: 10.3866/PKU.WHXB201404111

• 1061Abstract/Metrics
• 1163 PDF(789KB)

• Hydrothermal Sol-Gel Method for the Synthesis of a Multiwalled Carbon Nanotube-Na₃V₂(PO₄)₃ Composite as a Novel Electrode Material for Lithium-Ion Batteries
• WANG Wen-Jun, ZHAO Hong-Bin, YUAN An-Bao, FANG Jian-Hui, XU Jia-Qiang
• We report the synthesis of a novel multiwalled carbon nanotube-Na3V2(PO4)3 (MWCNT-NVP) composite with excellent electroc...
• 2014, 30 (6): 1113-1120 DOI: 10.3866/PKU.WHXB201404182

• 1639Abstract/Metrics
• 1458 PDF(942KB)

• Synthesis and Modification of a Lamellar Co₃O₄ Anode for Lithium-Ion Batteries
• HUANG Guo-Yong, XU Sheng-Ming, LI Lin-Yan, WANG Xue-Jun, LU Sha-Sha
• For advanced performance lithium-ion batteries (LIBs) various novel electrode materials with high energy density have be...
• 2014, 30 (6): 1121-1126 DOI: 10.3866/PKU.WHXB201404221

• 1295Abstract/Metrics
• 1088 PDF(1249KB)

• Influence of Heat Treatment Temperature on the Structure and Electrochemical Performance of Asphaltene-Based B/N Co-Doped Porous Carbons
• ZHOU Ying, WANG Dao-Long, XIAO Nan, HOU Yu-Chen, QIU Jie-Shan
• B/N co-doped porous carbons have been synthesized by heat treatment at different temperatures using asphaltene from coal...
• 2014, 30 (6): 1127-1133 DOI: 10.3866/PKU.WHXB201404013

• 1028Abstract/Metrics
• 819 PDF(1014KB)

SOFT MATTER

• Mechanism behind the Inhibition of Sweetness Intensity of Aspartame by Guar Gum and Locust Bean Gum
• XU Shu-Zhen, HAN Xue, TIAN Jun-Nan, WU Zhai, CHEN Zhong-Xiu
• Current research on the effects of macromolecular hydrocolloids on sweetness is mainly focused on the properties of hydr...
• 2014, 30 (6): 1134-1141 DOI: 10.3866/PKU.WHXB201404251

• 909Abstract/Metrics
• 972 PDF(911KB)

• Salt Effects on the Network-Like Aggregates of Gemini Surfactant Studied by Dynamic Light Scattering
• LIU Fen, XIE Dan-Hua, ZHAO Jian-Xi
• The effects of different salts on the self-assembly of the carboxylate Gemini surfactant O,O'-bis (sodium 2-dodecylcarbo...
• 2014, 30 (6): 1142-1147 DOI: 10.3866/PKU.WHXB201404011

• 675Abstract/Metrics
• 893 PDF(791KB)

CATALYSIS AND SURFACE SCIENCE

• Transition Metal Promoted ZSM-5 Catalysts for the Conversion of Dimethyl Sulfide into Methanethiol
• CHEN Shi-Ping, WANG Wei-Ming, LIU Ying-Wei, WEI Yu-Cai, YUAN Cheng-Long, FANG Wei-Ping, YANG Yi-Quan
• ZSM-5-supported transition metal catalysts were prepared and used to catalyze the conversion of dimethyl sulfide (DMS) i...
• 2014, 30 (6): 1148-1154 DOI: 10.3866/PKU.WHXB201404181

• 981Abstract/Metrics
• 854 PDF(469KB)

• Preparation of Cu/Zn/Al/(Zr)/(Y) Catalysts from Hydrotalcite-Like Precursors and Their Catalytic Performance for the Hydrogenation of CO₂ to Methanol
• GAO Peng, LI Feng, ZHAO Ning, WANG Hui, WEI Wei, SUN Yu-Han
• Cu/Zn/Al/(Zr)/(Y) hydrotalcite-like compounds with Cu:Zn:Al:Zr:Y atomic ratios of 2:1:1:0:0, 2:1: 0.8:0.2:0, 2:1:0.8:0:0...
• 2014, 30 (6): 1155-1162 DOI: 10.3866/PKU.WHXB201401252

• 1341Abstract/Metrics
• 1039 PDF(592KB)

• Influence of Acid-Base Properties of K-Loaded Aluminophosphate Catalysts on Their Catalytic Behavior in the O-Methylation of Catechol
• LIU Gang, YANG Lu-Xin, WU Shu-Jie, JIA Ming-Jun, ZHANG Wen-Xiang
• K-loaded aluminophosphates prepared by impregnation were characterized by X-ray diffraction (XRD), Fourier transform inf...
• 2014, 30 (6): 1163-1168 DOI: 10.3866/PKU.WHXB201404081

• 1018Abstract/Metrics
• 771 PDF(626KB)

• Nitrogen-Rich Microporous Carbon Derived from Melamine-Based Porous Polymer for Selective CO₂ Adsorption
• HU Jing-Xiu, ZHANG Jing, ZOU Jian-Feng, XIAO Qiang, ZHONG Yi-Jun, ZHU Wei-Dong
• Nitrogen-rich microporous carbon (NMC) was prepared by the carbonization of a melaminebased porous polymer (POP), which ...
• 2014, 30 (6): 1169-1174 DOI: 10.3866/PKU.WHXB201404223

• 1115Abstract/Metrics
• 1090 PDF(831KB)

• Selective Catalytic Reduction of NO with NH₃ over MnO_x-CeO₂-WO₃-ZrO₂：Effect of Calcination Temperature
• YU Zai-Lu, XIE Peng-Fei, TANG Xing-Fu, YUE Ying-Hong, HUA Wei-Ming, GAO Zi
• MnOx-CeO2-WO3-ZrO2 catalysts were prepared by co-precipitation and calcined at various temperatures (500, 600, 700, and ...
• 2014, 30 (6): 1175-1179 DOI: 10.3866/PKU.WHXB201404171

• 1010Abstract/Metrics
• 1016 PDF(783KB)

• In situ Synthesis of Reduced Graphene Oxide Supported Co Nanoparticles as Efficient Catalysts for Hydrogen Generation from NH₃BH₃
• YANG Yu-Wen, FENG Gang, LU Zhang-Hui, HU Na, ZHANG Fei, CHEN Xiang-Shu
• Cobalt nanoparticles (NPs) supported on reduced graphene oxide (RGO) were synthesized by a one-step in situ co-reduction...
• 2014, 30 (6): 1180-1186 DOI: 10.3866/PKU.WHXB201404141

• 1544Abstract/Metrics
• Supporting Info
• 1417 PDF(2311KB)

• Enhanced Sulfur Resistance of Pt-Pd/CeO₂-ZrO₂-Al₂O₃ Commercial Diesel Oxidation Catalyst by SiO₂ Surface Cladding
• YANG Zheng-Zheng, YANG Yi, ZHAO Ming, GONG Mao-Chu, CHEN Yao-Qiang
• In this work, porous SiO2 was added to the Pt-Pd/CeO2-ZrO2-Al2O3 (Pt-Pd/CZA) commercial diesel oxidation catalyst (DOC) ...
• 2014, 30 (6): 1187-1193 DOI: 10.3866/PKU.WHXB201404281

• 1055Abstract/Metrics
• 1107 PDF(955KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Synthesis of BaSO₄ Nanofibers Controlled by the Yield of Hydrated Electrons in AOT-Based Microemulsions
• XU Wen-Li, CHEN Qing-De, SHEN Xing-Hai
• Single-crystal BaSO4 nanofibers and multi-architecture bundles were successfully synthesized in sodium bis(2-ethylhexyl)...
• 2014, 30 (6): 1194-1200 DOI: 10.3866/PKU.WHXB201404291

• 803Abstract/Metrics
• 869 PDF(1566KB)