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Acta Phys. -Chim. Sin.
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中文
Current Issue
2012 Vol. 28,No. 08
Published:10 July 2012
Date of publication: 10 July 2012
Current column
Table of Contents
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
THEORETICAL AND COMPUTATIONAL CHEMISTRY
ELECTROCHEMISTRY AND NEW ENERGY
CATALYSIS AND SURFACE SCIENCE
PHOTOCHEMISTRY AND RADIATION CHEMISTRY
BIOPHYSICAL CHEMISTRY
Table of Contents
Cover and Table of Contents for Vol.28 No. 8
2012, 28 (08): 0.
1283
Abstract/Metrics
1192
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
3010
Abstract/Metrics
1307
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
3330
Abstract/Metrics
1614
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
3077
Abstract/Metrics
1333
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
3360
Abstract/Metrics
1487
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
3029
Abstract/Metrics
1469
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
3416
Abstract/Metrics
1413
PDF(899KB)
A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO
2
(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
3332
Abstract/Metrics
1181
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
3550
Abstract/Metrics
1167
PDF(717KB)
Hydrogen Storage Properties of B
12
Sc
4
and B
12
Ti
4
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
4416
Abstract/Metrics
Supporting Info
1552
PDF(3938KB)
Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO
2
(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
3782
Abstract/Metrics
1443
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
3304
Abstract/Metrics
1218
PDF(1153KB)
Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg
2
Ni 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
2669
Abstract/Metrics
1262
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
4023
Abstract/Metrics
1512
PDF(1655KB)
Theoretical Study of Gas-Phase Reaction of YS
+
(
1
Σ
+
,
3
Φ
) with COS: YS
+
+COS→YS
2
+
+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
2579
Abstract/Metrics
1136
PDF(2806KB)
ELECTROCHEMISTRY AND NEW ENERGY
Improved Electrochemical Stability of Zn-Doped LiNi
1/3
Co
1/3
Mn
1/3
O
2
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
2742
Abstract/Metrics
1446
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
2924
Abstract/Metrics
1503
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
3570
Abstract/Metrics
1707
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
2845
Abstract/Metrics
1078
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
3506
Abstract/Metrics
1849
PDF(2254KB)
CATALYSIS AND SURFACE SCIENCE
Effect of Doping M (M = Mn, Y) into Ce
0.50
Zr
0.50
O
2
on the Properties of MnO
x
/Ce
0.50-
z
Zr
0.50-
z
M
2
z
O
y
/Al
2
O
3
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
2935
Abstract/Metrics
1370
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
3261
Abstract/Metrics
1572
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
3597
Abstract/Metrics
1503
PDF(604KB)
Preparation, Structure and Performance of [CuO-ZnO-Al
2
O
3
]/ [HZSM-5] Core-Shell Bifunctional Catalysts for One-Step Synthesis of Dimethyl Ether from CO
2
+H
2
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
2841
Abstract/Metrics
1444
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
2702
Abstract/Metrics
1501
PDF(1061KB)
One-Step Hydrothermal Synthesis and Visible-Light Photocatalytic Activity of Ultrafine Cu-Nanodot-Modified TiO
2
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
4226
Abstract/Metrics
1850
PDF(2050KB)
Visible Light Photocatalytic Properties of Bi
3.25
La
0.75
Ti
3
O
12
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
3487
Abstract/Metrics
1591
PDF(895KB)
Structure and Properties of BiOI/TiO
2
(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
3584
Abstract/Metrics
1463
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
4692
Abstract/Metrics
1436
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
3063
Abstract/Metrics
1837
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
2737
Abstract/Metrics
1226
PDF(991KB)