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Acta Phys. -Chim. Sin.
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中文
Current Issue
2012 Vol. 28,No. 01
Published: 29 December 2011
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
PHYSICAL CHEMISTRY OF MATERIALS
Table of Contents
Cover and Table of Contents for Vol.28 No. 1
2012, 28 (01): 0.
1910
Abstract/Metrics
1735
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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
35385
Abstract/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
5230
Abstract/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
5789
Abstract/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
5528
Abstract/Metrics
2171
PDF(556KB)
THEORETICAL AND COMPUTATIONAL CHEMISTRY
CO Adsorption and Oxidation on Metal-Doped TiO
2
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
5499
Abstract/Metrics
2304
PDF(1380KB)
Adsorption Properties of CO Molecules on Pt/t-ZrO
2
(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
7265
Abstract/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
6306
Abstract/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
4647
Abstract/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
4396
Abstract/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
6053
Abstract/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
5448
Abstract/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
5363
Abstract/Metrics
1553
PDF(1761KB)
Preparation, Structure and Properties of Pr
1.2
Sr
0.8
NiO
4
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
4427
Abstract/Metrics
1366
PDF(567KB)
Electrochemical Performance of Vanadium Modified LiFe
0.5
Mn
0.5
PO
4
/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
5041
Abstract/Metrics
2210
PDF(1117KB)
Synthesis and Electrochemical Performance of Graphene Modified LiFePO
4
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
6637
Abstract/Metrics
2959
PDF(1379KB)
Preparation of Ni and Ni-Al Alloys from 2AlCl
3
/Et
3
NHCl 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
4921
Abstract/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
5435
Abstract/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
4899
Abstract/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
5643
Abstract/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
5754
Abstract/Metrics
2146
PDF(672KB)
CATALYSIS AND SURFACE SCIENCE
Preparation of a Ag@AgCl-Modified TiO
2-
x
C
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
4560
Abstract/Metrics
2778
PDF(1833KB)
Preparation and Properties of N-F Co-Doped TiO
2
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
6207
Abstract/Metrics
2780
PDF(818KB)
Preparation of CuO-ZnO-ZrO
2
by Citric Acid Combustion Method and Its Catalytic Property for Methanol Synthesis from CO
2
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
6147
Abstract/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
5228
Abstract/Metrics
1888
PDF(647KB)
Effect of Surface Structure of
α
-Fe
2
O
3
on the Selective Catalytic Reduction of NO by NH
3
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
4751
Abstract/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
6043
Abstract/Metrics
2456
PDF(1636KB)
Grafting Morphologies of TEPA on SBA-15(P) and Its Effect on CO
2
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
4880
Abstract/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
5704
Abstract/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
5315
Abstract/Metrics
2362
PDF(825KB)
Laser Flash Photolysis Study on Electron Transfer Oxidation Reaction of Tryptophan or Tyrosine with Triplet State Vitamin K
3
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
5261
Abstract/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
5665
Abstract/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
5211
Abstract/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
4623
Abstract/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
4959
Abstract/Metrics
1658
PDF(1791KB)
Influence of Reductive Treatment on the Performance of CeO
2
-ZrO
2
-Al
2
O
3
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
4546
Abstract/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
3760
Abstract/Metrics
1652
PDF(849KB)