2015 Volume 31 Issue 6

Cover and Table of Contents for Vol.31 No. 6
2015, 31(6):
[Abstract](654) [FullText HTML] [PDF 2451KB](354)
Abstract:
Hydroxyl Radical Reaction with the Guanine-Cytosine Base Pair: A Density Functional Theory Study
LI Min-Jie , DIAO Ling , KOU Li , LI Zhong-Gao , LU Wen-Cong
2015, 31(6): 1007-1014  doi: 10.3866/PKU.WHXB201504171
[Abstract](997) [FullText HTML] [PDF 1023KB](444)
Abstract:

To address problems such as aging, mutation, and cancer, it is of great importance to understand the damage mechanism of DNA induced by hydroxyl radical. In this study, the abstraction reaction mechanism of hydroxyl radical with guanine-cytosine (GC)...

Grafting Dynamics, Structures and Properties of Nano TiO2-SA Photocatalytic Materials
ZHANG Qiao-Ling , LI Lei , LIU You-Zhi , WEI Bing , GUO Jia-Xin , FENG Yu-Jie
2015, 31(6): 1015-1024  doi: 10.3866/PKU.WHXB201504143
[Abstract](1159) [FullText HTML] [PDF 1299KB](393)
Abstract:

Salicylic acid (SA) was successfully grafted onto nano-TiO2 surfaces (TiO2-SA) by post-treatment surface modification. The effects of ultrasound stiring, solvents, material ratio, pH value, and temperature on the grafting process and photocatalytic m...

Molecular Dynamics Simulation of Reverse-Osmotic Salt Rejection and Water Transport through Double-Walled Carbon Nanotube
SHEN Zhuang-Lin , HE Gao-Hong , ZHANG Ning , HAO Ce
2015, 31(6): 1025-1034  doi: 10.3866/PKU.WHXB201504141
[Abstract](1123) [FullText HTML] [PDF 1688KB](401)
Abstract:

Molecular dynamics simulation was used to study the effect of the outer-wall on water flux in the inner channel by varying the inter-layer spacing of unconventional double-walled carbon nanotube (DWCNT) under reverse-osmosis conditions. Salt rejectio...

Effects of Interactions between Ions and Alanine Polar Groups on Alanine Associations in Saline Solution: Density Functional Theory and Molecular Dynamics Simulation
WANG Ying , YI Hai-Bo , LI Hui-Ji , DAI Qian , CAO Zhi-Wei , LU Yang
2015, 31(6): 1035-1044  doi: 10.3866/PKU.WHXB201504031
[Abstract](880) [FullText HTML] [PDF 1403KB](357)
Abstract:

Density functional theory (DFT) and classical molecular dynamics simulations were used to study the effects of the interactions between zwitterionic alanine and some ions (Na+, Cu2+, Zn2+, and Cl-) in saline solution on the association of alanine mol...

Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study
Lü Ye-Qing , ZHENG Shi-Li , WANG Shao-Na , DU Hao , ZHANG Yi
2015, 31(6): 1045-1053  doi: 10.3866/PKU.WHXB201504071
[Abstract](909) [FullText HTML] [PDF 626KB](325)
Abstract:

Molecular dynamics simulations of oxygen molecules in NaOH and KOH solutions at different temperatures (25-120 ℃) and concentrations (1:100-1:5, molar ratios) were performed in this study. The interactions of oxygen molecules with the surrounding sol...

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling
TU Zhe-Yan , WANG Wen-Liang
2015, 31(6): 1054-1058  doi: 10.3866/PKU.WHXB201503261
[Abstract](745) [FullText HTML] [PDF 526KB](367)
Abstract:

The structures and spectroscopic constants of Zn2 and Cd2 were studied using the coupled-cluster theory with spin-orbit coupling based on the two-component relativistic effective core potential and matched basis sets aug-cc-pvnz-pp (n=Q, 5), combinin...

Assignment for Vibrational Spectra of BaTiO3 Ferroelectric Ceramic Based on the First-Principles Calculation
AN Wei , LIU Tian-Hui , WANG Chun-Hai , DIAO Chuan-Ling , LUO Neng-Neng , LIU Yong , QI Ze-Ming , SHAO Tao , WANG Yu-Yin , JIAO Huan , TIAN Guang-Shan , JING Xi-Ping
2015, 31(6): 1059-1068  doi: 10.3866/PKU.WHXB201504144
[Abstract](1341) [FullText HTML] [PDF 1146KB](366)
Abstract:

ABaTiO3 ceramic was synthesized using a conventional solid-state reaction, and sintered at 1400 ℃ for 4 h. The pure tetra nal phase was confirmed by Rietveld refinement of the X-ray diffraction data. The Raman spectrum and the far infrared (FIR) refl...

Stability of trans-Dioxo Manganese(V) Corrole Complex
ZHANG Xiao-Hui , XU Zhi-Guang , NG Li-Zhen , XU Xuan , SHEN Gui-Xian , CHEN Hua-Bin , LIU Hai-Yang
2015, 31(6): 1069-1076  doi: 10.3866/PKU.WHXB201504022
[Abstract](751) [FullText HTML] [PDF 944KB](268)
Abstract:

The stability of anionic trans-dioxo manganese(V) corrole complex and the protonated species structure were investigated using density functional theory (DFT) with B3LYP method. The calculation results show that trans-dioxo manganese(V) corrole compl...

Theoretical Study of Methanol C―H and O―H Bond Activation by PtRu Clusters
ZHAO Jun-Feng , SUN Xiao-Li , LI Ji-Lai , HUANG Xu-Ri
2015, 31(6): 1077-1085  doi: 10.3866/PKU.WHXB201504014
[Abstract](1049) [FullText HTML] [PDF 1281KB](375)
Abstract:

Density functional theory calculations were performed to study the mechanism and reactivity of methanol oxidation mediated by PtnRum (n+m=3, n≠0) clusters. The potential energy surfaces and pathways of the initial O―H and C―H bond activations were pr...

Effects of Azido Bridge on Magnetic Properties of Dinuclear Nickel Complexes: Density Functional Theory Studies
BIAN Jiang-Yu , YUE Shu-Mei , ZHANG Min , ZHANG Jing-Ping
2015, 31(6): 1086-1092  doi: 10.3866/PKU.WHXB201504162
[Abstract](799) [FullText HTML] [PDF 855KB](295)
Abstract:

The magnetic properties of the antiferromagnetic complex μ-1,3-N3-Ni(II)[LNi2(N3)](ClO4)2 (L= pyrazolate) were investigated using density functional theory (DFT) calculations combined with the broken symmetry approach. The calculation results obtaine...

Effects of Sulfate Ions on Anodic Dissolution and Passivity of Iron in Slightly Alkaline Solutions
CHEN Jun-Jie , XIAO Qian , Lü Zhan-Peng , AHSAN Ejaz , XIA Xiao-Feng , LIU Ting-Guang
2015, 31(6): 1093-1104  doi: 10.3866/PKU.WHXB201504032
[Abstract](1030) [FullText HTML] [PDF 1591KB](347)
Abstract:

The effects of sulfate concentration on the open circuit state and anodic polarization behavior of iron in dilute bicarbonate solutions were investigated using immersion tests, electrochemical measurements, and surface analysis techniques. In the abs...

Preparation and Electrochemical Performance of Ni(OH)2 Nanowires/ Three-Dimensional Graphene Composite Materials
CHEN Yang , ZHANG Zi-Lan , SUI Zhi-Jun , LIU Zhi-Ting , ZHOU Jing-Hong , ZHOU Xing-Gui
2015, 31(6): 1105-1112  doi: 10.3866/PKU.WHXB201504081
[Abstract](1032) [FullText HTML] [PDF 1292KB](424)
Abstract:

We synthesized Ni(OH)2 nanowires/three-dimensional graphene composites using a hydrothermal method, and compared their properties with those of three-dimensional graphene, Ni(OH)2 nanowires, reduced graphene oxide, and Ni(OH)2 nanowires/reduced graph...

Application of a Simplified Diode Characteristic Model in Current-Voltage Curve Fitting and Evaluation of Photoelectric Parameters within Dye-Sensitized Solar Cell
ZHANG Ping , WANG Yi , FU Li-Min , AI Xi-Cheng , ZHANG Jian-Ping
2015, 31(6): 1113-1117  doi: 10.3866/PKU.WHXB201503192
[Abstract](777) [FullText HTML] [PDF 776KB](309)
Abstract:

In the present work, we investigated the dynamics of charge collection and recombination in dyesensitized solar cells (DSSCs) spanning a large region of bias voltages using transient photoconductivity. The rate of charge collection was much faster th...

Influence of Temperature on Microstructure and Physicochemical Properties of Alkali Lignin in Aqueous Solution
LI Hao , DENG Yong-Hong , ZHANG Xiao-Hong , QIU Xue-Qing
2015, 31(6): 1118-1128  doi: 10.3866/PKU.WHXB201503271
[Abstract](996) [FullText HTML] [PDF 1632KB](353)
Abstract:

The effects of temperature on the microstructure and physicochemical properties of alkali lignin (AL) in alkaline aqueous solutions were studied at 20-60 ℃. The relationships between temperature and the physicochemical properties of AL, such as the a...

Influence of Catalyst Structure on Performance of Cu/SiO2 in Hydrogenation of Methyl Acetate
QIU Kun-Zan , GUO Wen-Wen , WANG Hai-Xia , ZHU Ling-Jun , WANG Shu-Rong
2015, 31(6): 1129-1136  doi: 10.3866/PKU.WHXB201503272
[Abstract](727) [FullText HTML] [PDF 1411KB](406)
Abstract:

Cu/SiO2 catalysts for the hydrogenation of methyl acetate (MA) to ethanol were prepared using the urea hydrolysis method. The catalysts were characterized using N2-physisorption, X-ray diffraction (XRD), temperature-programmed reduction (TPR), transm...

Fischer-Tropsch Synthesis over Skeletal Co@HZSM-5 Core-Shell Catalysts
XU Ke , CHENG Yi , SUN Bo , PEI Yan , YAN Shi-Run , QIAO Ming-Hua , ZHANG Xiao-Xin , ZONG Bao-Ning
2015, 31(6): 1137-1144  doi: 10.3866/PKU.WHXB201503311
[Abstract](1040) [FullText HTML] [PDF 769KB](340)
Abstract:

We used skeletal Co as the core to prepare a skeletal Co@HZSM-5 core-shell catalyst by growing an HZSM-5 membrane on skeletal Co via hydrothermal synthesis. The physicochemical properties of the catalyst were determined using elemental analysis, N2 p...

Synthesis of g-C3N4/BiVO4 Nanocomposite Photocatalyst and Its Application in Photocatalytic Reduction of CO2
HUANG Yan , FU Min , HE Tao
2015, 31(6): 1145-1152  doi: 10.3866/PKU.WHXB201504015
[Abstract](877) [FullText HTML] [PDF 1391KB](509)
Abstract:

A visible-light-active graphitic-like carbon nitride (g-C3N4)/BiVO4 nanocomposite photocatalyst was synthesized using a facile ultrasonic dispersion method. The nanocomposite was characterized using X-ray diffraction (XRD), X-ray photoelectron spectr...

Effects of Rare-Earth Additives on Structures and Performances of CuO-CeO2-SiO2 Catalysts for Recycling Cl2 from HCl Oxidation
XIE Xing-Xing , FEI Zhao-Yang , ZOU Chong , LI Zheng-Zhou , CHEN Xian , TANG Ji-Hai , CUI Mi-Fen , QIAO Xu
2015, 31(6): 1153-1161  doi: 10.3866/PKU.WHXB201504145
[Abstract](804) [FullText HTML] [PDF 1148KB](317)
Abstract:

CuO-CeO2-SiO2 and rare-earth-doped CuO-Ce0.9M0.1O2-SiO2 (M=La, Pr, Nd) catalysts for recycling Cl2 from HCl oxidation were prepared by a template method, using activated carbon as a hard template. The catalyst structures were determined using X-ray d...

Structural Transition of Poly(L-lactic acid) Film Induced by Compression at Air/Water Interface
WANG Li , JI Shan , CHEN Qi-Bin , LIU Hong-Lai
2015, 31(6): 1162-1168  doi: 10.3866/PKU.WHXB201504013
[Abstract](701) [FullText HTML] [PDF 1036KB](304)
Abstract:

Poly(lactic acid) (PLA) has attracted considerable interest as an environmentally friendly and biodegradable polymer. The properties of poly(L-lactic acid) (PLLA) at an air/water interface were studied based on the Langmuir-Blodgett (LB) film balance...

Molecular Dynamics Simulation of Active-Sites of Retaining and Inverting β-Xylosidases
ZHANG Jun-Wei , ZHOU Jun-Gang , Lü Hong , HUANG Qiang
2015, 31(6): 1169-1178  doi: 10.3866/PKU.WHXB201504151
[Abstract](812) [FullText HTML] [PDF 2070KB](289)
Abstract:

Xylans are important as potential renewable energy sources. In recent years, there has therefore been interest in improving their degradation efficiencies. β-Xylosidases are key enzymes for xylan degradation; these enzymes are classified, based on th...

Polyimide Aerogels Crosslinked with Chemically Modified Graphene Oxide
LIANG Yi , LU Yun , YAO Wei-Shang , ZHANG Xue-Tong
2015, 31(6): 1179-1185  doi: 10.3866/PKU.WHXB201504146
[Abstract](1020) [FullText HTML] [PDF 866KB](359)
Abstract:

Polyimide (PI) aerogels, which are generally crosslinked using expensive chemical crosslinking agents, are novel porous materials with high strength, high heat resistance, high porosity, and low density. Graphene oxide ( ) is a functional nanofiller ...

Ultrafine Au Nanowires Synthesized via One-Step Wet Chemical Method
XU Hai-Ying , KAN Cai-Xia , WANG Chang-Shun , NI Yuan , LIU Jin-Sheng , XU Wei , KE Jun-Hua
2015, 31(6): 1186-1190  doi: 10.3866/PKU.WHXB201504012
[Abstract](1344) [FullText HTML] [PDF 783KB](454)
Abstract:

Ultrafine Au nanowires (AuNWs) were synthesized in high yields by a one-step wet chemical method using oleylamine as the solvent, surfactant, and reductant. The obtained AuNWs were of high purity and had a high aspect ratio, with diameters of ~2 nm a...

Preparation, Field Emission Characteristics and First-Principles Calculations of La-Doped or N-Doped SiC Nanowires
LI Zhen-Jiang , MA Feng-Lin , ZHANG Meng , SONG Guan-Ying , MENG A-Lan
2015, 31(6): 1191-1198  doi: 10.3866/PKU.WHXB201504011
[Abstract](919) [FullText HTML] [PDF 1344KB](350)
Abstract:

La- and N-doped SiC nanowires were prepared using a vapor-phase doping method and chemical vapor deposition method, respectively. The morphologies, element analysis, and crystal structures of the products were characterized by field emission scanning...

Preparation of Mg2Al Layered Double Hydroxide Nanosheets from Triton X-100 Hexa nal Lyotropic Liquid Crystal and Their Application as Drug Carriers
ZHAO Ji-Kuan , XIE Yan-Fang , XU Jie , HOU Wan-Guo
2015, 31(6): 1199-1206  doi: 10.3866/PKU.WHXB201504021
[Abstract](875) [FullText HTML] [PDF 1157KB](345)
Abstract:

A hexa nal lyotropic liquid crystal (LLC) was constructed with nonionic surfactant Triton X-100 and mixed magnesium chloride/aluminum chloride aqueous solutions. Layered double hydroxide (LDH) nanosheets (L-LDHs) were prepared using the LLC as a micr...

Optimization of Intrinsic Silicon Passivation Layers in nc-Si:H/c-Si Silicon Heterojunction Solar Cells
QIAO Zhi , XIE Xin-Jian , XUE Jun-Ming , LIU Hui , LIANG Li-Min , HAO Qiu-Yan , LIU Cai-Chi
2015, 31(6): 1207-1214  doi: 10.3866/PKU.WHXB201504142
[Abstract](975) [FullText HTML] [PDF 1021KB](349)
Abstract:

A series of intrinsic silicon thin films were prepared using radio- frequency plasma-enhanced chemical vapor deposition (RF-PECVD) at low temperature and low power density. We investigated the influence of silane concentration (CS) on the structural,...

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