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Acta Phys. -Chim. Sin.
Acta Phys. -Chim. Sin.
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中文
Current Issue
2014 Vol. 30,No. 6
Published: 26 May 2014
Current column
Table of Contents
REVIEW
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
THEORETICAL AND COMPUTATIONAL CHEMISTRY
ELECTROCHEMISTRY AND NEW ENERGY
SOFT MATTER
CATALYSIS AND SURFACE SCIENCE
PHOTOCHEMISTRY AND RADIATION CHEMISTRY
Table of Contents
Cover and Table of Contents for Vol.30 No. 6
2014, 30 (6): 0.
974
Abstract/Metrics
1583
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
3173
Abstract/Metrics
1805
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
3713
Abstract/Metrics
1492
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
2937
Abstract/Metrics
Supporting Info
1382
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
4982
Abstract/Metrics
2086
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
3336
Abstract/Metrics
1508
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
3421
Abstract/Metrics
1532
PDF(931KB)
Theoretical Study on the effect of a Single Water Molecule on the H
2
O
2
+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
3205
Abstract/Metrics
1594
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
3292
Abstract/Metrics
Supporting Info
1291
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
2864
Abstract/Metrics
Supporting Info
1332
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
3050
Abstract/Metrics
1338
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
3005
Abstract/Metrics
1418
PDF(1702KB)
Synthesis of Mesoporous TiO
2
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
2644
Abstract/Metrics
1506
PDF(789KB)
Hydrothermal Sol-Gel Method for the Synthesis of a Multiwalled Carbon Nanotube-Na
3
V
2
(PO
4
)
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
3866
Abstract/Metrics
2005
PDF(942KB)
Synthesis and Modification of a Lamellar Co
3
O
4
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
3095
Abstract/Metrics
1558
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
3030
Abstract/Metrics
1152
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
2637
Abstract/Metrics
1432
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
2113
Abstract/Metrics
1186
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
2940
Abstract/Metrics
1169
PDF(469KB)
Preparation of Cu/Zn/Al/(Zr)/(Y) Catalysts from Hydrotalcite-Like Precursors and Their Catalytic Performance for the Hydrogenation of CO
2
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
3279
Abstract/Metrics
1599
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
3194
Abstract/Metrics
1111
PDF(626KB)
Nitrogen-Rich Microporous Carbon Derived from Melamine-Based Porous Polymer for Selective CO
2
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
2676
Abstract/Metrics
1733
PDF(831KB)
Selective Catalytic Reduction of NO with NH
3
over MnO
x
-CeO
2
-WO
3
-ZrO
2
: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
2714
Abstract/Metrics
1374
PDF(783KB)
In situ
Synthesis of Reduced Graphene Oxide Supported Co Nanoparticles as Efficient Catalysts for Hydrogen Generation from NH
3
BH
3
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
4129
Abstract/Metrics
Supporting Info
1875
PDF(2311KB)
Enhanced Sulfur Resistance of Pt-Pd/CeO
2
-ZrO
2
-Al
2
O
3
Commercial Diesel Oxidation Catalyst by SiO
2
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
3140
Abstract/Metrics
1510
PDF(955KB)
PHOTOCHEMISTRY AND RADIATION CHEMISTRY
Synthesis of BaSO
4
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
2095
Abstract/Metrics
1220
PDF(1566KB)