Table of Contents

• Cover and Table of Contents for Vol.27 No. 9
• 2011, 27 (09): 0.

• 1687Abstract/Metrics
• 1942 PDF(3422KB)

INVITED COMMENT

• 2011年度化学科学三处国家自然科学基金项目评审工作总结
• WEI Xue-Feng, GAO Fei-Xue, YANG Jun-Lin
• 2011, 27 (09): 2015-2018. DOI: 10.3866/PKU.WHXB20110940

• 5613Abstract/Metrics
• 5572 PDF(372KB)

REVIEW

• GPU Triggered Revolution in Computational Chemistry
• BAO Jian-Zhang, FENG Xin-Tian, YU Jian-Guo
• Over the last 3 years, the use of graphics processing units (GPU) in general purpose computing has been increasing becau...
• 2011, 27 (09): 2019-2026. DOI: 10.3866/PKU.WHXB20110830

• 5049Abstract/Metrics
• 3500 PDF(590KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Thermodynamic Study of the Humidity Ratio for Methane Reforming at Low Temperature in a Micro-Combustor
• ZHAO Liu-Jie, RAN Jing-Yu, WU Sheng
• To realize the stable combustion of methane in a micro-combustor it is necessary to investigate the influence of the hum...
• 2011, 27 (09): 2027-2034. DOI: 10.3866/PKU.WHXB20110835

• 3140Abstract/Metrics
• 1619 PDF(786KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Proton-Transfer Isomerization Reactions of 2-(2-Hydroxybenzylidenamino)pyrimidine-4,6-diol
• ZHOU Zi-Yan, LIU Min, SU Zhong-Min, XIE Yu-Zhong, DING Shen-De, WANG Hua-Jing
• To determine the tautomerism mechanism between the enol form and the keto form of 2- (2-hydroxybenzylidenamino)pyrimidin...
• 2011, 27 (09): 2035-2042. DOI: 10.3866/PKU.WHXB20110903

• 3810Abstract/Metrics
• 1769 PDF(883KB)

• AuCl_x (x=1, 3)-Catalyzed Benzannulation Mechanisms between 2-Propynyl-hypnone and Benzyne
• ZHU Yuan-Qiang, GUO Jian-Chun, YE Zhong-Bin
• The AuClx (x=1, 3)-catalyzed benzannulation mechanisms between benzyne and 2-propynylhypnone were investigated using B3L...
• 2011, 27 (09): 2043-2050. DOI: 10.3866/PKU.WHXB20110921

• 5244Abstract/Metrics
• 1685 PDF(1616KB)

• Accurate Predictions of the NMR Parameters in Organic and Biological Crystallines
• HE Rui, JIAO Yan-Hua, LIANG Yuan-Yuan, CHEN Can-Yu
• Theoretical predictions are helpful for the spectroscopic identification of complicated organic and biological systems. ...
• 2011, 27 (09): 2051-2058. DOI: 10.3866/PKU.WHXB20110930

• 3437Abstract/Metrics
• 1328 PDF(885KB)

• Relationship between Melting Point and the Interaction Energy of Alkyl Imidazolium Tetrafluoroborate Ionic Liquids
• LI Wei, QI Chuan-Song, WU Xin-Min, RONG Hua, GONG Liang-Fa
• Eleven types of alkyl imidazolium tetrafluoroborate ionic liquids (ILs) have been investigated using the density functio...
• 2011, 27 (09): 2059-2064. DOI: 10.3866/PKU.WHXB20110914

• 4327Abstract/Metrics
• 1487 PDF(1068KB)

• Adsorption and Separation of CO₂/CH₄/N₂ Binary Mixtures in an Ordered Mesoporous Carbon Material CMK-3
• PENG Xuan, ZHANG Qin-Xue, CHENG Xuan, CAO Da-Peng
• The adsorption and separation of natural gas in the ordered mesoporous carbon material CMK-3 was investigated by molecul...
• 2011, 27 (09): 2065-2071. DOI: 10.3866/PKU.WHXB20110919

• 3881Abstract/Metrics
• 2823 PDF(948KB)

• Molecular Dynamics Simulation of Effect of a Femtosecond Laser on the Photofragmentation Reaction Mechanism of C₆₀
• LI Hong-Jian, LI An-Yang, TANG Hong, DOU Yu-Sheng
• The photofragmentation of C60 fullerene by an ultrafast laser pulse was studied by semiclassical molecular dynamics simu...
• 2011, 27 (09): 2072-2078. DOI: 10.3866/PKU.WHXB20110816

• 3145Abstract/Metrics
• 1980 PDF(988KB)

• Structures, Stabilities and Electronic Properties of InAs Tubelike Clusters and Single-Walled InAs Nanotubes
• LIU Zhi-Feng, ZHU Heng-Jiang, CHEN Hang, LIU Li-Ren
• The geometric structures, stabilities, and electronic properties of InnAsn tubelike clusters at up to n=90 and single-wa...
• 2011, 27 (09): 2079-2087. DOI: 10.3866/PKU.WHXB20110911

• 3893Abstract/Metrics
• 1827 PDF(1326KB)

• Jahn-Teller Effect of Cu-Mg-Al Layered Double Hydroxides
• LIU Jiao, YAO Ping, NI Zhe-Ming, LI Yuan, SHI Wei
• We propose a periodic interaction model for the layered double hydroxides, CuxMg3-xAl-LDHs (x=0-3). Based on density fun...
• 2011, 27 (09): 2088-2094. DOI: 10.3866/PKU.WHXB20110923

• 4523Abstract/Metrics
• 2459 PDF(781KB)

• Luminance Properties and Judd-Ofelt Theory Study of Yb³⁺ Sensitization Wideband Er³⁺ Doped Fluorphosphate Glass
• ZHENG Tao, LI Pan, XIAO Sheng-Chun, WANG Dan, Lü Jing-Wen, MEN Zhi-Wei
• A new Er3+/Yb3+-codoped fluorphosphate glass was prepared by high temperature melting. Its density, absorption spectra, ...
• 2011, 27 (09): 2095-2100. DOI: 10.3866/PKU.WHXB20110906

• 3788Abstract/Metrics
• 2095 PDF(666KB)

• First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets
• LIU Jun, ZHANG Bo, CHEN Li, CHEN Pei-Da, DONG Hui-Ning, ZHENG Rui-Lun
• By performing first-principles calculations based on the density functional theory we optimized the geometric structures...
• 2011, 27 (09): 2101-2106. DOI: 10.3866/PKU.WHXB20110724

• 3048Abstract/Metrics
• 1576 PDF(902KB)

• Transport Properties of Corrugated Graphene Nanoribbons
• XU Ning, ZHANG Chao, KONG Fan-Jie, SHI You-Jin
• We studied the transport properties of corrugated graphene nanoribbons by the recursive Green function method. We show t...
• 2011, 27 (09): 2107-2110. DOI: 10.3866/PKU.WHXB20110819

• 3447Abstract/Metrics
• 1530 PDF(658KB)

• Decision Trees Combined with Feature Selection for the Rational Synthesis of Aluminophosphate AlPO₄-5
• HUO Wei-Feng, GAO Na, YAN Yan, LI Ji-Yang, YU Ji-Hong, XU Ru-Ren
• The relationship between the synthetic features and the types of final product is critical for the rational synthesis of...
• 2011, 27 (09): 2111-2117. DOI: 10.3866/PKU.WHXB20110831

• 3211Abstract/Metrics
• 1732 PDF(726KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Hydrothermal Synthesis of Spherical Li₄Ti₅O₁₂ as Anode Material for High Power Lithium-Ion Secondary Battery
• YAN Hui, ZHANG Huan, ZHANG Ding, ZHU Zhi, QI Lu
• Pure spinel-type lithium titanate, Li4Ti5O12, was successfully fabricated by a facile hydrothermal route using anatase T...
• 2011, 27 (09): 2118-2122. DOI: 10.3866/PKU.WHXB20110841

• 3652Abstract/Metrics
• 2583 PDF(573KB)

• Sol-Gel Synthesis and Electrochemical Performance of Porous LiMnPO₄/MWCNT Composites
• NIE Ping, SHEN Lai-Fa, CHEN Lin, SU Xiao-Fei, ZHANG Xiao-Gang, LI Hong-Sen
• Porous LiMnPO4 and LiMnPO4/MWCNT (multi-walled carbon nanotube) composites were prepared using a citric acid assisted so...
• 2011, 27 (09): 2123-2128. DOI: 10.3866/PKU.WHXB20110902

• 4314Abstract/Metrics
• 2499 PDF(863KB)

• Phenolic Resin Coated Natural Graphite Oxide as an Anode Material for Lithium Ion Batteries
• GAO Wen-Chao, HUANG Tao, SHEN Yu-Dong, YU Ai-Shui
• A core-shell structure of the carbon-coated natural graphite oxide composite was successfully prepared. Natural graphite...
• 2011, 27 (09): 2129-2134. DOI: 10.3866/PKU.WHXB20110933

• 6019Abstract/Metrics
• 2820 PDF(677KB)

• Application of Copper Electrochemical Deposition for the Metallization of Micropores
• YANG Fang-Zu, WU Wei-Gang, TIAN Zhong-Qun, ZHOU Shao-Min
• According to established routes for the microporous metallization of printed circuit boards (PCB), electroless copper pl...
• 2011, 27 (09): 2135-2140. DOI: 10.3866/PKU.WHXB20110935

• 3396Abstract/Metrics
• 1825 PDF(994KB)

• Effect of the Reduction Heat-Treatment Condition on the Performance of Pt-Fe/C Alloy Catalyst
• FU Rong, ZHENG Jun-Sheng, WANG Xi-Zhao, MA Jian-Xin
• Pt-Fe/C catalyst for proton exchange membrane fuel cell (PEMFC) was prepared by a pulse-microwave assisted chemical redu...
• 2011, 27 (09): 2141-2147. DOI: 10.3866/PKU.WHXB20110809

• 3134Abstract/Metrics
• 1576 PDF(1206KB)

• Electrochemical Behavior of Nitroaromatics on Pt Microelectrode in an Aprotic Medium
• TU Xiao-Hua, CHU You-Qun, MA Chun-An
• N,N-dimethylformamide (DMF) and tetrabutyl ammonium perchlorate (TBAP) were used as a solvent and a supporting electroly...
• 2011, 27 (09): 2148-2152. DOI: 10.3866/PKU.WHXB20110909

• 3207Abstract/Metrics
• 2050 PDF(681KB)

• Photoelectrocatalytic Performance and Reaction Mechanism of Different Organics upon Adsorption on a TiO₂ Nanotube Array Electrode
• LI Di, CHEN Hong-Chong, LI Jin-Hua, ZHOU Bao-Xue, CAI Wei-Min
• The kinetics and mechanism of the photoelectrocatalytic degradation of glucose with weak adsorption and potassium hydrog...
• 2011, 27 (09): 2153-2159. DOI: 10.3866/PKU.WHXB20110910

• 3354Abstract/Metrics
• 1787 PDF(739KB)

• Preparation and Photoelectrochemical Performance of BiVO₄ Film Electrode
• PENG Tian-You, KE Ding-Ning, ZENG Peng, ZHANG Xiao-Hu, FAN Ke
• A BiVO4 film electrode was prepared using a home-made BiVO4 nanopowder and the effects of annealing temperature and film...
• 2011, 27 (09): 2160-2166. DOI: 10.3866/PKU.WHXB20110913

• 3834Abstract/Metrics
• 3273 PDF(844KB)

SOFT MATTER

• Mechanism of Lysine on the Formation of Glycyrrhetic Acid Elastic Vesicles
• LI Shuang, QIU Yu-Qin, ZHANG Suo-Hui, GAO Yun-Hua
• Elastic vesicles of glycyrrhetic acid (GA) with lysine in the aqueous phase were prepared by the film-high pressure homo...
• 2011, 27 (09): 2167-2172. DOI: 10.3866/PKU.WHXB20110833

• 3237Abstract/Metrics
• 1538 PDF(617KB)

• Preparation and Characterization of Nanocomposite Hydrogels with a Template Structure
• CHEN Kun, CHEN Li, ZHANG Qing-Song, WU Bin-Bin
• Using a nonionic surfactant detergent polyoxyethylene 20 cetyl ether (Brij58) as a template, poly(N-isopropylacrylamide)...
• 2011, 27 (09): 2173-2177. DOI: 10.3866/PKU.WHXB20110907

• 3302Abstract/Metrics
• 1453 PDF(843KB)

CATALYSIS AND SURFACE SCIENCE

• Preparation of CdS/Graphene Composites and Photocatalytic Hydrogen Generation from Water under Visible Light Irradiation
• MIN Shi-Xiong, Lü Gong-Xuan
• CdS/graphene composite photocatalysts were prepared by photocatalytically reducing graphene oxide with CdS nanoparticles...
• 2011, 27 (09): 2178-2184. DOI: 10.3866/PKU.WHXB20110904

• 6729Abstract/Metrics
• 4293 PDF(1153KB)

• Hydrogen Production from Steam Reforming of Ethanol over Pd Promoted ZnO/Al₂O₃ Catalysts
• CHEN Meng-Nan, ZHANG Dong-Yun, THOMPSON Levi T., MA Zi-Feng
• Pd promoted ZnO/Al2O3 catalysts were prepared by impregnation method. The hydrogen production performance upon the steam...
• 2011, 27 (09): 2185-2190. DOI: 10.3866/PKU.WHXB20110824

• 3519Abstract/Metrics
• 1421 PDF(1113KB)

• Photocatalytic Degradation of Gaseous 1,2-Dichlorobenzene over TiO₂/AC Photocatalysts
• LU Sheng-Yong, HUANG Yi-Long, WANG Qiu-Lin, LI Xiao-Dong, YAN Jian-Hua
• Using commercially available activated carbon (AC) as a carrier, photocatalysts of activated carbon-supported TiO2 (TiO2...
• 2011, 27 (09): 2191-2199. DOI: 10.3866/PKU.WHXB20110924

• 3137Abstract/Metrics
• 2197 PDF(909KB)

• Heterogeneous Mechanism of C₁-C₄ on a Platinum Catalyst
• XIONG Peng-Fei, ZHONG Bei-Jing, YANG Fan
• We developed a H2 and C1-C4 heterogeneous mechanism to describe their catalytic reaction on a platinum catalyst. To veri...
• 2011, 27 (09): 2200-2208. DOI: 10.3866/PKU.WHXB20110927

• 3487Abstract/Metrics
• Supporting Info
• 1853 PDF(805KB)

• Influences of V₂O₅ Loadings on V₂O₅/Al₂O₃ Oxidative Activation Performances for n-Heptane Catalytic Cracking
• HU Xiao-Yan, LI Chun-Yi, YANG Chao-He
• X-ray diffraction (XRD), nitrogen adsorption-desorption, ammonia-temperature programmed desorption (NH3-TPD), and pyridi...
• 2011, 27 (09): 2209-2216. DOI: 10.3866/PKU.WHXB20110806

• 2851Abstract/Metrics
• 1170 PDF(651KB)

• Hysteresis Behavior of Surfactin Monolayer at the Air/Water Interface
• YANG Ying, SONG Chang-Sheng, YE Ru-Qiang, MU Bo-Zhong
• Surfactin, one of the most surface-active microbial lipopeptides, can readily form an insoluble monolayer at the air/wat...
• 2011, 27 (09): 2217-2221. DOI: 10.3866/PKU.WHXB20110915

• 2976Abstract/Metrics
• 1179 PDF(550KB)

• Adsorption of Se(IV) onto Beishan Granite
• GUO Zhi-Jun, CHEN Zong-Yuan, WU Wang-Suo, LIU Chun-Li, CHEN Tao, TIAN Wen-Yu, LI Chun
• The adsorption of Se(IV) onto crushed Beishan granite (BS03, 600 m) was studied by a batch experimental method. The resu...
• 2011, 27 (09): 2222-2226. DOI: 10.3866/PKU.WHXB20110918

• 3748Abstract/Metrics
• 1736 PDF(647KB)

PHYSICAL CHEMISTRY OF MATERIALS

• Influence of the Size Effect on the Chemical Shielding Tensors of SiO₂ Nanotubes
• PU Peng, XU Can, XIE Shu-Yu
• Finite length SiO2 nanotubes composed of a three-membered ring (3MR) cross section were investigated by density function...
• 2011, 27 (09): 2227-2232. DOI: 10.3866/PKU.WHXB20110916

• 2847Abstract/Metrics
• 1454 PDF(1999KB)

• Super-Hydrophobic Silicon/Silica Hierarchical Structure Film
• WANG Jian-Tao, ZHANG Xiao-Hong, WANG Hui, OU Xue-Mei
• Silicon (Si)-based materials with a super-hydrophobic surface were prepared using microscale rough surfaces, which were ...
• 2011, 27 (09): 2233-2238. DOI: 10.3866/PKU.WHXB20110820

• 4775Abstract/Metrics
• 2366 PDF(1382KB)

• Adsorption and Release Behavior of Vitamin B12 in Tubular Structured Ordered Mesoporous Carbon
• WANG Xiao-Rong, HAO Guang-Ping, LU An-Hui, LI Wen-Cui
• Ordered mesoporous carbon with hexagonal arrays consisting of tubular-type pores (CMK-5) was synthesized via a nanocasti...
• 2011, 27 (09): 2239-2243. DOI: 10.3866/PKU.WHXB20110834

• 3864Abstract/Metrics
• 1396 PDF(611KB)

• Superior Graphene for Hydrogen Adsorption Prepared by the Improved Liquid Oxidation-Reduction Method
• YUAN Wen-Hui, LI Bao-Qing, LI Li
• Graphite oxide (GO) was prepared from liquid oxidation based on Hummers method and the graphene was then prepared using ...
• 2011, 27 (09): 2244-2250. DOI: 10.3866/PKU.WHXB20110838

• 4758Abstract/Metrics
• 2890 PDF(823KB)