Table of Contents

• Cover and Table of Contents for Vol.28 No. 8
• 2012, 28 (08): 0.

• 1203Abstract/Metrics
• 1185 PDF(6857KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Gas-Liquid Phase Boundary Lines and Critical Curve for the Water+Methane System
• TIAN Yu-Qin, TIAN Yi-Ling, ZHAO Lin, ZHU Rong-Jiao, MA Chao
• The isothermal gas-liquid phase boundary lines and critical curve were determined for the water+methane system. Experime...
• 2012, 28 (08): 1803-1808. DOI: 10.3866/PKU.WHXB201205211

• 2640Abstract/Metrics
• 1288 PDF(527KB)

• Lattice Energies and Elastic Properties of Solid Methane: Assessment of Different Density Functionals
• ZHENG Zhao-Yang, ZHAO Ji-Jun
• The performance of density functional theory (DFT) with and without dispersion energy correction for describing van der ...
• 2012, 28 (08): 1809-1814. DOI: 10.3866/PKU.WHXB201205242

• 3031Abstract/Metrics
• 1600 PDF(495KB)

• Crystal Structures and Pore Stability of Coordination Polymers Constructed by Nicotinic Acid and Isonicotinic Acid with Co(II)
• HUA Xiao-Hui, LI Wei-Hong, XU Yi-Zhuang, WU Jin-Guang
• Nicotinic acid and isonicotinic acid were utilized to react with Co(NO3)2 in N,N'- dimethylformamide (DMF) in solvotherm...
• 2012, 28 (08): 1815-1822. DOI: 10.3866/PKU.WHXB201206123

• 2790Abstract/Metrics
• 1318 PDF(1492KB)

• Ion Pairs in Aqueous Magnesium Nitrate Solution by Excess Raman Spectroscopy
• WANG Chen-Chen, LIN Ke, HU Nai-Yin, ZHOU Xiao-Guo, LIU Shi-Lin
• We study the ion associations in magnesium nitrate solution by Raman spectroscopy. Utilizing the excess spectra and peak...
• 2012, 28 (08): 1823-1829. DOI: 10.3866/PKU.WHXB201205154

• 3064Abstract/Metrics
• 1470 PDF(2032KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Two Possible Photoreaction Pathways on the L-Valine Optical Isomerization
• MA Chi-Cheng, PU Min, WEI Min, LI Jun-Nan, LI Zhi-Hong
• The photoreaction mechanism of L-valine optical isomerization was studied by the density functional theory (DFT) and ab ...
• 2012, 28 (08): 1830-1836. DOI: 10.3866/PKU.WHXB201205162

• 2784Abstract/Metrics
• 1444 PDF(2015KB)

• Secondary Structure and Vibrational Spectral Feature of Alanine Dipeptide
• CAI Kai-Cong, LIU Shan-Hong, LIU Di-Wen, LIN Shen
• Ab initio calculation was performed on the model peptide compound alanine dipeptide. The population of the secondary str...
• 2012, 28 (08): 1837-1842. DOI: 10.3866/PKU.WHXB201205021

• 3008Abstract/Metrics
• 1378 PDF(899KB)

• A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets
• LIU Hao, LIN Meng-Hai, TAN Kai
• A series of chiral anatase (101) nanotubes (NT), which we refer to as (n,0), (0,m), and (n,m), can be formed by rolling ...
• 2012, 28 (08): 1843-1848. DOI: 10.3866/PKU.WHXB201205291

• 3058Abstract/Metrics
• 1162 PDF(732KB)

• Selectivity of [2+2] C＝O Cycloaddition and α-H Cleavage of Carbonyl Compounds on Si(100) Surface
• ZHANG Ji-Chao, CHENG Xue-Li, CHENG Yu-Qiao, MENG Xiang-Hua, LIU Yong-Jun, LIU Cheng-Bu
• Recent studies have demonstrated that a simple ketone [acetone, (CH3)2C＝O)] reacts with the Si(100) surface in a [2+2] C...
• 2012, 28 (08): 1849-1853. DOI: 10.3866/PKU.WHXB201206081

• 3239Abstract/Metrics
• 1140 PDF(717KB)

• Hydrogen Storage Properties of B₁₂Sc₄ and B₁₂Ti₄ Clusters
• MA Li-Juan, WANG Jian-Feng, JIA Jian-feng, WU Hai-Shun
• The structures and hydrogen storage properties of two stable B12Sc4 and B12Ti4 clusters have been investigated using ab ...
• 2012, 28 (08): 1854-1860. DOI: 10.3866/PKU.WHXB201205151

• 4160Abstract/Metrics
• Supporting Info
• 1544 PDF(3938KB)

• Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO₂(110) Surface
• ZHAO Wei-Na, LIN Hua-Xiang, LI Yi, ZHANG Yong-Fan, HUANG Xin, CHEN Wen-Kai
• Based on spin-polarized density functional theory and generalized gradient approximation (DFT-GGA) calculations, the cov...
• 2012, 28 (08): 1861-1868. DOI: 10.3866/PKU.WHXB201205214

• 3508Abstract/Metrics
• 1423 PDF(5209KB)

• Influence of Interlayer Water Content on Supermolecular Interaction of Copper-Iron Layered Double Hydroxides
• SHI Wei, HU Jun, NI Zhe-Ming, LI Yuan, LIU Jiao
• A periodic interaction model was proposed for the copper-iron layered double hydroxides, Cu3Fe-LDHs-yH2O(y=0-2). Based o...
• 2012, 28 (08): 1869-1876. DOI: 10.3866/PKU.WHXB201205212

• 3037Abstract/Metrics
• 1194 PDF(1153KB)

• Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy
• LAN Zhi-Qiang, XIAO Xiao, SU Xin, CHEN Jie-Shi, GUO Jin
• Using plane wave pseudopotential methods based on density functional theory, the unit cell volumes, the electronic densi...
• 2012, 28 (08): 1877-1884. DOI: 10.3866/PKU.WHXB201205281

• 2422Abstract/Metrics
• 1247 PDF(2477KB)

• Effect of Donor Moieties on the Electronic Structures and Absorption Spectra of Indoline Dyes
• LIANG Gui-Jie, ZHONG Zhi-Cheng, CHEN Mei-Hua, XU Jie, XU Wei-Lin, HE Ping, HOU Qiu-Fei, LI Zai-Fang
• The electronic structures and absorption spectra of indoline dyes containing different donors (ID1-ID3) were investigate...
• 2012, 28 (08): 1885-1891. DOI: 10.3866/PKU.WHXB201205301

• 3745Abstract/Metrics
• 1487 PDF(1655KB)

• Theoretical Study of Gas-Phase Reaction of YS⁺ (¹Σ⁺, ³Φ) with COS: YS⁺+COS→YS₂⁺+CO
• YANG Shu, YANG Xiao-Mei, XIE Xiao-Guang
• The gas-phase reactions of YS+ (1Σ+, 3Φ) with an S-transfer reagent (COS), YS++COS→YS2++CO, were studied ...
• 2012, 28 (08): 1892-1898. DOI: 10.3866/PKU.WHXB201205241

• 2348Abstract/Metrics
• 1113 PDF(2806KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Improved Electrochemical Stability of Zn-Doped LiNi_1/3Co_1/3Mn_1/3O₂ Cathode Materials
• LI Jie-Bin, XU You-Long, DU Xian-Feng, SUN Xiao-Fei, XIONG Li-Long
• Highly stable Li(Ni1/3Co1/3Mn1/3)1-xZnxO2 (x=0, 0.02, 0.05) cathode materials doped with Zn are synthesized by solid-sta...
• 2012, 28 (08): 1899-1905. DOI: 10.3866/PKU.WHXB201205152

• 2467Abstract/Metrics
• 1419 PDF(985KB)

• Preparation and Electrochemical Performance of Microporous Carbon Microspheres Obtained from Potato Starch
• FU Xiao-Ting, JIA Fan, LI Wen-Bin, CHEN Ming-Ming, WANG Cheng-Yang
• Potato starch, as an extensive biomass with natural globular structure, had been used to prepare microporous carbon micr...
• 2012, 28 (08): 1906-1912. DOI: 10.3866/PKU.WHXB201205221

• 2635Abstract/Metrics
• 1487 PDF(1362KB)

• Electrodepositied Gallium on Gallium and Copper/Indium Substratess
• ZHANG Chao, AO Jian-Ping, WANG Li, JIANG Tao, SUN Guo-Zhong, HE Qing, ZHOU Zhi-Qiang, SUN Yun
• We investigate the electrodeposition of gallium metallic precursor on gallium and Cu/In substrates from acidic aqueous s...
• 2012, 28 (08): 1913-1922. DOI: 10.3866/PKU.WHXB201205153

• 3171Abstract/Metrics
• 1598 PDF(1233KB)

• Effect of Sodium D-Gluconate-Based Inhibitor in Preventing Corrosion of Reinforcing Steel in Simulated Concrete Pore Solutions
• YANG Rong-Jie, GUO Ya, TANG Fang-Miao, WANG Xiao-Ping, DU Rong-Gui, LIN Chang-Jian
• The corrosion behavior of reinforcing steel in simulated concrete pore solutions with and without corrosion inhibitors w...
• 2012, 28 (08): 1923-1928. DOI: 10.3866/PKU.WHXB201205292

• 2595Abstract/Metrics
• 1049 PDF(985KB)

• Layered Double Hydroxide Supported Palladium Nanoparticles for Electrocatalytic Oxidation of Hydrazine
• JIN Rong-Rong, LI Li-Fang, XU Xue-Feng, LIAN Ying-Hui, ZHAO Fan
• A Mg-Al layered double hydroxide (LDH) was prepared from Mg(NO3)2·6H2O and Al((NO3)3· 9H2O by a constant-p...
• 2012, 28 (08): 1929-1935. DOI: 10.3866/PKU.WHXB201205231

• 3191Abstract/Metrics
• 1819 PDF(2254KB)

CATALYSIS AND SURFACE SCIENCE

• Effect of Doping M (M = Mn, Y) into Ce_0.50Zr_0.50O₂ on the Properties of MnO_x/Ce_0.50-zZr_0.50-zM_2zO_y/Al₂O₃ for Catalytic Combustion of Ethyl Acetate
• CAO Hong-Yan, WANG Jian-Li, YAN Sheng-Hui, LIU Zhi-Min, GONG Mao-Chu, CHEN Yao-Qiang
• The effect of doping M (M = Mn,Y) into ceria-zirconia solid solutions on the activity of MnOx/Ce0.50-zZr0.50-zM2zOy/Al2O...
• 2012, 28 (08): 1936-1942. DOI: 10.3866/PKU.WHXB201205173

• 2726Abstract/Metrics
• 1338 PDF(1023KB)

• Properties of the Nano-Particle Fe-based Catalyst for the Hydrogenation of Carbon Dioxide to Hydrocarbons
• ZHENG Bin, ZHANG An-Feng, LIU Min, DING Fan-Shu, DAI Cheng-Yi, SONG Chun-Shan, GUO Xin-Wen
• Combining co-precipitation-gelation, mechanical mixing and impregnation methods, a series of catalysts of FeK-M/γ-...
• 2012, 28 (08): 1943-1950. DOI: 10.3866/PKU.WHXB201206051

• 2946Abstract/Metrics
• 1520 PDF(1154KB)

• Catalytic Properties of Ni /MWCNT and La-Promoted Ni /MWCNT for Methanation of Carbon Dioxide Reaction
• ZHANG Rong-Bin, LIANG Lei, ZENG Xian-Rong, SHANG Jin-Yan, WANG Tao, CAI Jian-Xin
• Nickel multiwalled carbon nanotubes (Ni/MWCNT) and lanthanum-promoted Ni/MWCNT were successfully synthesized by impregna...
• 2012, 28 (08): 1951-1956. DOI: 10.3866/PKU.WHXB201206041

• 3251Abstract/Metrics
• 1471 PDF(604KB)

• Preparation, Structure and Performance of [CuO-ZnO-Al₂O₃]/ [HZSM-5] Core-Shell Bifunctional Catalysts for One-Step Synthesis of Dimethyl Ether from CO₂+H₂
• YANG Xiao-Yan, SUN Song, DING Jian-Jun, ZHANG Yi, ZHANG Man-Man, GAO Chen, BAO Jun
• A series of core-shell bifunctional catalysts [CuO-ZnO-Al2O3]/[HZSM-5] for one-step synthesis of dimethyl ether from CO2...
• 2012, 28 (08): 1957-1963. DOI: 10.3866/PKU.WHXB201206011

• 2631Abstract/Metrics
• 1426 PDF(3447KB)

• Structure and Performance of Cu-Fe Bimodal Support for Higher Alcohol Syntheses
• LIU Jian-Guo, DING Ming-Yue, WANG Tie-Jun, MA Long-Long
• Copper-iron modified bimodal support (M) with different mass fractions of Cu and Fe elements were prepared by an ultraso...
• 2012, 28 (08): 1964-1970. DOI: 10.3866/PKU.WHXB201205213

• 2421Abstract/Metrics
• 1480 PDF(1061KB)

• One-Step Hydrothermal Synthesis and Visible-Light Photocatalytic Activity of Ultrafine Cu-Nanodot-Modified TiO₂ Nanotubes
• ZHAO Peng-Jun, WU Rong, HOU Juan, CHANG Ai-min, GUAN Fang, ZHANG Bo
• One dimensional titanate nanotubes modified with copper nanospheres were synthesized through a facile one-step hydrother...
• 2012, 28 (08): 1971-1977. DOI: 10.3866/PKU.WHXB201206111

• 3912Abstract/Metrics
• 1813 PDF(2050KB)

• Visible Light Photocatalytic Properties of Bi_3.25La_0.75Ti₃O₁₂ Nanowires
• LIN Xue, Lü Peng, GUAN Qing-Feng, LI Hai-Bo, LI Hong-Ji, CAI Jie, ZOU Yang
• Lanthanum-doped bismuth titanate (Bi3.25La0.75Ti3O12, BLT) nanowires were synthesized by a one-step hydrothermal process...
• 2012, 28 (08): 1978-1984. DOI: 10.3866/PKU.WHXB201205172

• 3144Abstract/Metrics
• 1553 PDF(895KB)

• Structure and Properties of BiOI/TiO₂ (A) Photocatalysts with Different Bi/Ti Molar Ratios
• LI Hui-Quan, CUI Yu-Min, WU Xing-Cai, HUA Lin, HONG Wen-Shan
• BiOI-sensitized nano-anatase (TiO2 (A)) photocatalysts were prepared by a deposition method at room temperature, and cha...
• 2012, 28 (08): 1985-1991. DOI: 10.3866/PKU.WHXB201205161

• 3290Abstract/Metrics
• 1448 PDF(672KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Synthesis and Photophysical Behavior of Two Novel Bis(1,8-naphthalimides) Containing Triazine Spacers
• SHEN Jian-Lei, YANG Xin-Guo, HUANG Liao, SHEN Qi-Li, LIU Zhen-Hui, ZHANG Feng-Ju
• Two novel bis(1,8-naphthalimides) (3 and 5) containing triazine spacers have been synthesized from 1,8-naphthalic anhydr...
• 2012, 28 (08): 1992-1999. DOI: 10.3866/PKU.WHXB201205282

• 4434Abstract/Metrics
• 1407 PDF(1118KB)

• Synthesis and Optoelectronic Properties of Blue-Emitting Star-Burst Oligomers Based on Triphenylamine and Spiro(fluorene-9,9'-xanthene)
• CHU Zeng-Ze, WANG Dan, ZHANG Chao, ZOU De-Chun
• Three star-burst conjugated oligomers based on triphenylamine (TPA), fluorene and spiro (fluorene-9,9'-xanthene) (SFX) h...
• 2012, 28 (08): 2000-2007. DOI: 10.3866/PKU.WHXB201206071

• 2741Abstract/Metrics
• 1767 PDF(754KB)

BIOPHYSICAL CHEMISTRY

• Structural Properties of the Liquid Ordered Phase of Phosphatidylcholine/Stigmasterol Liposomes: A Synchrotron X-Ray Diffraction Study
• WU Rui-Guang, CHEN Lin, YU Zhi-Wu
• The properties of the liquid ordered (Lo) phase of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC)/stigmasterol lipos...
• 2012, 28 (08): 2008-2014. DOI: 10.3866/PKU.WHXB201205171

• 2494Abstract/Metrics
• 1211 PDF(991KB)