Table of Contents

• Cover and Table of Contents for Vol.28 No. 1
• 2012, 28 (01): 0.

• 1910Abstract/Metrics
• 1735 PDF(4413KB)

REVIEW

• Comparison of Computational Methods for Atomic Charges
• LU Tian, CHEN Fei-Wu
• Atomic charge is one of the simplest and the most intuitive description of charge distribution in chemical systems. It h...
• 2012, 28 (01): 1-18. DOI: 10.3866/PKU.WHXB2012281

• 35385Abstract/Metrics
• 23734 PDF(803KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Bond Valence Parameters for Sn(II)―X and Sn(IV)―X (X=O, S, N, C, P, As, Se, Te, F, Cl, Br, I)
• HU Sheng-Zhi, XIE Zhao-Xiong, PALENIK G. J.
• The bond valence parameters (R0) for homoleptic Sn(II)―X and Sn(IV)―X complexes, where X=O, S, N, C, P, As, Se, Te, F, C...
• 2012, 28 (01): 19-24. DOI: 10.3866/PKU.WHXB20122819

• 5230Abstract/Metrics
• Supporting Info
• 1798 PDF(558KB)

• Kinetic Analysis of a Pyrolysis Process and Hydrogen Generation of Humic Acids of Yimin Lignite Fusain Using the Distributed Activation Energy Model
• WANG Chuan-Ge, ZENG Fan-Gui, PENG Zhi-Long, LI Xia, ZHANG Li
• The thermal behavior of humic acids of fusain (F-HA) and humic acids of demineralized fusain (DF-HA) were investigated a...
• 2012, 28 (01): 25-36. DOI: 10.3866/PKU.WHXB20122825

• 5789Abstract/Metrics
• 1852 PDF(5263KB)

• Thermodynamic Reoptimization of the Fe-P System
• CAO Zhan-Min, WANG Kun-Peng, QIAO Zhi-Yu, DU Guang-Wei
• The Fe-P binary system was reoptimized by means of the CALPHAD approach. The Gibbs energy descriptions of every phase in...
• 2012, 28 (01): 37-43. DOI: 10.3866/PKU.WHXB201111172

• 5528Abstract/Metrics
• 2171 PDF(556KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• CO Adsorption and Oxidation on Metal-Doped TiO₂ Nanotube Arrays
• DONG Hua-Qing, PAN Xi, XIE Qin, MENG Qiang-Qiang, GAO Jian-Rong, WANG Jian-Guo
• Density functional theory (DFT) calculations were used to investigate the structural and electronic properties of V-, Cr...
• 2012, 28 (01): 44-50. DOI: 10.3866/PKU.WHXB20122844

• 5499Abstract/Metrics
• 2304 PDF(1380KB)

• Adsorption Properties of CO Molecules on Pt/t-ZrO₂(101) Surfaces
• MAN Mei-Ling, LU Chun-Hai, CHEN Wen-Kai, LI Yi, ZHANG Yong-Fan
• We studied the adsorption of CO molecules on perfect and Pt-adsorbed t-ZrO2(101) surfaces using a periodic slab model by...
• 2012, 28 (01): 51-57. DOI: 10.3866/PKU.WHXB20122851

• 7265Abstract/Metrics
• 1736 PDF(772KB)

• Microstructure and Jahn-Teller Effect of Cu-Zn-Mg-Al Layered Double Hydroxides
• WANG Li-Geng, SHI Wei, YAO Ping, NI Zhe-Ming, LI Yuan, LIU Jiao
• We propose a periodic interaction model for layered double hydroxides, CuZnMgAl quaternary hydrotalcites [(M)-IV-LDHs (M...
• 2012, 28 (01): 58-64. DOI: 10.3866/PKU.WHXB20122858

• 6306Abstract/Metrics
• 1666 PDF(1968KB)

• Resonance Raman Spectroscopy and Density Functional Theory Investigations on the Excited State Structural Dynamics of N-Methylpyrrole-2-carboxaldehyde and Its Solvent Effect
• XU Zong-Ping, ZHAO Yan-Ying, WANG Hui-Gang, ZHENG Xu-Ming
• Resonance Raman spectra of N-Methylpyrrole-2-carboxaldehyde (NMPCA) were obtained and seven excitations covered the A- a...
• 2012, 28 (01): 65-72. DOI: 10.3866/PKU.WHXB20122865

• 4647Abstract/Metrics
• 1539 PDF(1612KB)

• One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs
• HOU Ruo-Bing, SUN Yan-Li, WANG Bei-Bei
• The one-electron redox characteristics of one-hydroxyl radical adducts of adenine-thymine base pairs were calculated usi...
• 2012, 28 (01): 73-77. DOI: 10.3866/PKU.WHXB20122873

• 4396Abstract/Metrics
• 1229 PDF(828KB)

• Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells
• ZHAN Wei-Shen, PAN Shi, WANG Qiao, LI Hong, ZHANG Yi
• The molecular structures, UV-Vis absorption spectra, and energy level structures of the dyes D-SS and D-ST were simulate...
• 2012, 28 (01): 78-84. DOI: 10.3866/PKU.WHXB20122878

• 6053Abstract/Metrics
• 1692 PDF(1545KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Effect of Intermittent Microwave Heating on the Performance of Catalysts for Oxygen Reduction Reaction
• YIN Shi-Bin, LUO Lin, JING Sheng-Yu, ZHU Qiang-Qiang, QIANG Ying-Huai
• The influence of intermittent microwave heating (IMH) on the physicochemical and electrochemical properties of platinum ...
• 2012, 28 (01): 85-89. DOI: 10.3866/PKU.WHXB201111153

• 5448Abstract/Metrics
• 1372 PDF(880KB)

• Discharge Performance of Alkaline Sulfide Fuel Cells Using Non-Precious Anode Catalysts
• FAN Yu-Qian, SHAO Hai-Bo, WANG Jian-Ming, LIU Liang, ZHANG Jian-Qing, CAO Chu-Nan
• The choice of fuel is an important issue influencing the selection of catalyst, cost, and commercialization of fuel cell...
• 2012, 28 (01): 90-94. DOI: 10.3866/PKU.WHXB20122890

• 5363Abstract/Metrics
• 1553 PDF(1761KB)

• Preparation, Structure and Properties of Pr_1.2Sr_0.8NiO₄ Cathode Materials for Intermediate-Temperature Solid Oxide Fuel Cells
• YANG Jun-Fang, CHENG Ji-Gui, FAN Yu-Meng, WANG Rui, GAO Jian-Feng
• Pr1.2Sr0.8NiO4 (PSNO) cathode material for an intermediate-temperature solid oxide fuel cell (IT-SOFC) was synthesized b...
• 2012, 28 (01): 95-99. DOI: 10.3866/PKU.WHXB201111161

• 4427Abstract/Metrics
• 1366 PDF(567KB)

• Electrochemical Performance of Vanadium Modified LiFe_0.5Mn_0.5PO₄/C Cathode Materials for Lithium-Ion Batteries
• GONG Qiang, WANG Hong, LIAO Xiao-Zhen, MA Wei, HE Yu-Shi, MA Zi-Feng
• Vanadium modified LiFe0.5Mn0.5PO4/C cathode materials with a nominal composition of (1-x)LiFe0.5Mn0.5PO4-xLi3V2(PO4)3/C ...
• 2012, 28 (01): 100-104. DOI: 10.3866/PKU.WHXB201228100

• 5041Abstract/Metrics
• 2210 PDF(1117KB)

• Synthesis and Electrochemical Performance of Graphene Modified LiFePO₄ Cathode Materials
• XU Ke, SHEN Lai-Fa, MI Chang-Huan, ZHANG Xiao-Gang
• Graphene-modified mesoporous LiFePO4 microsphere composites were synthesized by a hydrothermal method and subsequent ann...
• 2012, 28 (01): 105-110. DOI: 10.3866/PKU.WHXB201228105

• 6637Abstract/Metrics
• 2959 PDF(1379KB)

• Preparation of Ni and Ni-Al Alloys from 2AlCl₃/Et₃NHCl Ionic Liquid by Electrodeposition
• GAO Li-Xia, WANG Li-Na, QI Tao, YU Jiang
• Nickel and nickel-aluminum alloy were successfully electrodeposited on Cu electrodes from 2: 1 molar ratio aluminum chlo...
• 2012, 28 (01): 111-120. DOI: 10.3866/PKU.WHXB201228111

• 4921Abstract/Metrics
• 1809 PDF(2554KB)

• Corrosion Behavior of Tinplates in a Functional Beverage
• XIA Da-Hai, SONG Shi-Zhe, WANG Ji-Hui, BI Hui-Chao, HAN Zhe-Wen
• In this paper, the corrosion process of a tinplate in a functional beverage was investigated using electrochemical imped...
• 2012, 28 (01): 121-126. DOI: 10.3866/PKU.WHXB201228121

• 5435Abstract/Metrics
• 1801 PDF(3423KB)

• Polarization Behavior of Magnesium Alloy AZ91D with Micro-Arc Oxidation Coating in NaCl Solution
• CHANG Lin-Rong, CAO Fa-He, CAI Jing-Shun, LIU Wen-Juan, ZHENG Jun-Jun, ZHANG Jian-Qing, CAO Chu-Nan
• The polarization curves of magnesium alloy AZ91D with a micro-arc oxidation (MAO) coating showed several typical pattern...
• 2012, 28 (01): 127-136. DOI: 10.3866/PKU.WHXB201111112

• 4899Abstract/Metrics
• 1662 PDF(2120KB)

• Adsorption Mechanism of Nicotinic Acid onto a Passive Iron Surface
• TIAN Hui-Wen, LI Wei-Hua, WANG Da-Peng, HOU Bao-Rong
• Cyclic voltammetry and in situ Raman spectroscopy were used to determine the adsorption mechanism of nicotinic acid onto...
• 2012, 28 (01): 137-145. DOI: 10.3866/PKU.WHXB201228137

• 5643Abstract/Metrics
• 1434 PDF(1151KB)

SOFT MATTER

• Application of Anion-Cation Pair Surfactant Systems to Achieve Ultra-Low Oil-Water Interfacial Tension
• HAN Xia, CHENG Xin-Hao, WANG Jiang, HUANG Jian-Bin
• In this paper, ultra-low interfacial tension was obtained in realistic oil-water systems using ion pair surfactant syste...
• 2012, 28 (01): 146-153. DOI: 10.3866/PKU.WHXB201228146

• 5754Abstract/Metrics
• 2146 PDF(672KB)

CATALYSIS AND SURFACE SCIENCE

• Preparation of a Ag@AgCl-Modified TiO_2-xC_x Photocatalyst and Its Performance for Degradation of Pollutants under Visible Light
• NIE Long-Hui, HU Yao, ZHANG Wang-Xi
• C-doped TiO2 was prepared from butyl titanate and glucose by a hydrothermal method. The prepared C-doped TiO2 was furthe...
• 2012, 28 (01): 154-160. DOI: 10.3866/PKU.WHXB201228154

• 4560Abstract/Metrics
• 2778 PDF(1833KB)

• Preparation and Properties of N-F Co-Doped TiO₂ Photocatalyst with Wide Range Light Response and Multipore Structure from Ionic Liquid-Water Mixture Solvent
• CHEN Xiao-Yun, LU Dong-Fang, HUANG Jin-Feng, LU Yan-Feng, ZHENG Jian-Qiang
• A yellow N-F co-doped TiO2 photocatalyst (TiONF) exhibited high activity over a wide light spectrum range and a multipor...
• 2012, 28 (01): 161-169. DOI: 10.3866/PKU.WHXB201228161

• 6207Abstract/Metrics
• 2780 PDF(818KB)

• Preparation of CuO-ZnO-ZrO₂ by Citric Acid Combustion Method and Its Catalytic Property for Methanol Synthesis from CO₂ Hydrogenation
• GUO Xiao-Ming, MAO Dong-Sen, LU Guan-Zhong, WANG Song
• CuO-ZnO-ZrO2 (CZZ) catalysts for methanol synthesis from CO2 hydrogenation were prepared by a citric acid combustion met...
• 2012, 28 (01): 170-176. DOI: 10.3866/PKU.WHXB201228170

• 6147Abstract/Metrics
• 3991 PDF(567KB)

• Hydrogenation of Glucose Using Ru/Activated Carbon Catalysts: Effects of Modification Methods on Surface Properties of Activated Carbon
• XU San-Kui, LI Li-Min, GUO Nan-Nan, SU Yun-Lai, ZHANGPeng
• Activated carbon (AC) was modified by supercritical methanol (scCH3OH) treatment, HNO3 oxidation, and HNO3 oxidation in ...
• 2012, 28 (01): 177-183. DOI: 10.3866/PKU.WHXB201111181

• 5228Abstract/Metrics
• 1888 PDF(647KB)

• Effect of Surface Structure of α-Fe₂O₃ on the Selective Catalytic Reduction of NO by NH₃
• YANG Xing-Ye, LI Bin, SUN Liang, HUANG Zhi-Wei, CHENG Xiao-Min, ZHANG Tao-Wei, TANG Xing-Fu
• α-Fe2O3 samples with nanocube and nanorod morphologies were synthesized by a simple hydrothermal route. The sample...
• 2012, 28 (01): 184-188. DOI: 10.3866/PKU.WHXB201111162

• 4751Abstract/Metrics
• 2295 PDF(2635KB)

• Influence of Functional Group Decoration on Gas Adsorption in MOF-5
• CHEN Chi, PANG Jun, HAN Shuang, ZHANG Bi-Xia, HUANG Yuan, MIAO Ling, JIANG Jian-Jun
• This paper presents a comprehensive study about the adsorption ability of five different sites in metal-organic framewor...
• 2012, 28 (01): 189-194. DOI: 10.3866/PKU.WHXB201111152

• 6043Abstract/Metrics
• 2456 PDF(1636KB)

• Grafting Morphologies of TEPA on SBA-15(P) and Its Effect on CO₂ Adsorption Performance
• YANG Yong-Hong, LI Fen-Fen, YANG Cheng, ZHANG Wen-Yu, WU Jin-Hu
• Various amine-functionalized CO2 adsorbents were prepared by incorporating tetraethylenepenthamine (TEPA) onto SBA-15(P)...
• 2012, 28 (01): 195-200. DOI: 10.3866/PKU.WHXB201228195

• 4880Abstract/Metrics
• 1722 PDF(813KB)

• Effect of Primary Alkylamine Adsorption on Muscovite Hydrophobicity
• LIU Zhen, LIU Gou-Sheng, YU Jian-Guo
• The adsorption of surfactants on mineral surface has a great influence on the solid hydrophobicity and flotation behavio...
• 2012, 28 (01): 201-207. DOI: 10.3866/PKU.WHXB201228201

• 5704Abstract/Metrics
• 2346 PDF(2909KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Synthesis of CdS Quantum Dots and Their Optical Limiting Effect
• ZHENG Li-Si, FENG Miao, ZHAN Hong-Bing
• Four kinds of CdS quantum dots (Qds) with four different surface-capping organic groups were prepared by a colloidal che...
• 2012, 28 (01): 208-212. DOI: 10.3866/PKU.WHXB201228208

• 5315Abstract/Metrics
• 2362 PDF(825KB)

• Laser Flash Photolysis Study on Electron Transfer Oxidation Reaction of Tryptophan or Tyrosine with Triplet State Vitamin K₃
• TANG Rui-Zhi, LI Hai-Xia, LIU Yan-Cheng, ZHANG Peng, CAO Xi-Yan, WANG Wen-Feng
• Laser flash photolysis was used to study the photosensitized oxidation mechanism of vitamin K3, commonly known as 2-meth...
• 2012, 28 (01): 213-216. DOI: 10.3866/PKU.WHXB201228213

• 5261Abstract/Metrics
• 1567 PDF(525KB)

• Investigation on Photocurrent Polarity of a Bulk Heterojunction Organic Photovoltaic Device Using a Ferroelectric Thin Film
• LI Bo
• The ferroelectric thin film of lead magnesium niobate-lead titanate (PMN-PT) was fabricated and characterized using UV-V...
• 2012, 28 (01): 217-222. DOI: 10.3866/PKU.WHXB201111111

• 5665Abstract/Metrics
• 1818 PDF(1355KB)

• Structure and Florescence Emission Properties of a Polymer-Rare Earth Complex Composed of Aryl Carboxylic Acid-Functionalized Polysulfone and Tb(III)
• ZHANG Rui-Xia, GAO Bao-Jiao, WEI Xiao-Peng
• Benzoic acid (BA) was bonded to the side chains of polysulfone (PSF) via a polymer reaction, giving aryl carboxylic acid...
• 2012, 28 (01): 223-231. DOI: 10.3866/PKU.WHXB201111171

• 5211Abstract/Metrics
• 1616 PDF(2190KB)

PHYSICAL CHEMISTRY OF MATERIALS

• Effects of CdSe Layer Number on the Optical Properties and Microstructures of CdTe/CdSe (II) Core/Shell Quantum Dots
• PENG Jing, FANG Xiao-Ming, CHEN Zhi-Hong, ZHANG Zheng-Guo
• CdTe/CdSe core/shell quantum dots (QDs) with different numbers of CdSe layers were synthesized in aqueous media by seque...
• 2012, 28 (01): 232-238. DOI: 10.3866/PKU.WHXB201111151

• 4623Abstract/Metrics
• 2129 PDF(1650KB)

• Fabrication of a Self-Healing Pure SiC Coating by a Two-Step Technique
• CHEN Yang, WANG Cheng-Guo, ZHAO Wei
• A self-healing pure SiC coating was prepared on a carbon/carbon (C/C) composite by a two-step technique to protect the C...
• 2012, 28 (01): 239-244. DOI: 10.3866/PKU.WHXB201228239

• 4959Abstract/Metrics
• 1658 PDF(1791KB)

• Influence of Reductive Treatment on the Performance of CeO₂-ZrO₂-Al₂O₃ Composite Oxide
• XIAO Yi-Hong, YANG Huang-Gen, CAI Guo-Hui, ZHENG Yong, ZHENG Ying, WEI Ke-Mei
• A CeO2-ZrO2-Al2O3 composite oxide (CZA) and a CeO2-ZrO2 composite oxide (CZ) were prepared by the co-precipitation metho...
• 2012, 28 (01): 245-250. DOI: 10.3866/PKU.WHXB201228245

• 4546Abstract/Metrics
• 1626 PDF(509KB)

• Growth Mechanism and Morphology of ZnO/eosin-Y Hybrid Thin Films
• MARÍ Bernabé, SINGH Krishan-Chander, MOLLAR Miguel, MOYA Mónica, RANA Ravi
• Thin hybrid films of ZnO/eosin-Y were prepared by electrodeposition at -0.8 and -0.9 V in aqueous and non-aqueous baths ...
• 2012, 28 (01): 251-256. DOI: 10.3866/PKU.WHXB201228251

• 3760Abstract/Metrics
• 1652 PDF(849KB)