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Acta Phys. -Chim. Sin.
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中文
Current Issue
2011 Vol. 27,No. 09
Published: 26 August 2011
Current column
Table of Contents
INVITED COMMENT
REVIEW
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
THEORETICAL AND COMPUTATIONAL CHEMISTRY
ELECTROCHEMISTRY AND NEW ENERGY
SOFT MATTER
CATALYSIS AND SURFACE SCIENCE
PHYSICAL CHEMISTRY OF MATERIALS
Table of Contents
Cover and Table of Contents for Vol.27 No. 9
2011, 27 (09): 0.
2206
Abstract/Metrics
2009
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
7430
Abstract/Metrics
5718
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
7498
Abstract/Metrics
3828
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
5132
Abstract/Metrics
1779
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
5924
Abstract/Metrics
1933
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
6991
Abstract/Metrics
1853
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
5387
Abstract/Metrics
1469
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
6315
Abstract/Metrics
1746
PDF(1068KB)
Adsorption and Separation of CO
2
/CH
4
/N
2
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
5559
Abstract/Metrics
3325
PDF(948KB)
Molecular Dynamics Simulation of Effect of a Femtosecond Laser on the Photofragmentation Reaction Mechanism of C
60
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
4661
Abstract/Metrics
2204
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
5632
Abstract/Metrics
1973
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
7434
Abstract/Metrics
2864
PDF(781KB)
Luminance Properties and Judd-Ofelt Theory Study of Yb
3+
Sensitization Wideband Er
3+
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
5781
Abstract/Metrics
2359
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
4576
Abstract/Metrics
1696
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
5158
Abstract/Metrics
1745
PDF(658KB)
Decision Trees Combined with Feature Selection for the Rational Synthesis of Aluminophosphate AlPO
4
-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
4856
Abstract/Metrics
1881
PDF(726KB)
ELECTROCHEMISTRY AND NEW ENERGY
Hydrothermal Synthesis of Spherical Li
4
Ti
5
O
12
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
5690
Abstract/Metrics
2820
PDF(573KB)
Sol-Gel Synthesis and Electrochemical Performance of Porous LiMnPO
4
/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
6352
Abstract/Metrics
2816
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
8309
Abstract/Metrics
3198
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
5998
Abstract/Metrics
2125
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
4988
Abstract/Metrics
1780
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
5130
Abstract/Metrics
2298
PDF(681KB)
Photoelectrocatalytic Performance and Reaction Mechanism of Different Organics upon Adsorption on a TiO
2
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
5233
Abstract/Metrics
1941
PDF(739KB)
Preparation and Photoelectrochemical Performance of BiVO
4
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
5882
Abstract/Metrics
3580
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
5413
Abstract/Metrics
1747
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
5628
Abstract/Metrics
1750
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
8781
Abstract/Metrics
4663
PDF(1153KB)
Hydrogen Production from Steam Reforming of Ethanol over Pd Promoted ZnO/Al
2
O
3
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
5172
Abstract/Metrics
1628
PDF(1113KB)
Photocatalytic Degradation of Gaseous 1,2-Dichlorobenzene over TiO
2
/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
5198
Abstract/Metrics
2451
PDF(909KB)
Heterogeneous Mechanism of C
1
-C
4
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
5091
Abstract/Metrics
Supporting Info
2356
PDF(805KB)
Influences of V
2
O
5
Loadings on V
2
O
5
/Al
2
O
3
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
4426
Abstract/Metrics
1346
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
4659
Abstract/Metrics
1327
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
5826
Abstract/Metrics
1906
PDF(647KB)
PHYSICAL CHEMISTRY OF MATERIALS
Influence of the Size Effect on the Chemical Shielding Tensors of SiO
2
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
4427
Abstract/Metrics
1614
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
7203
Abstract/Metrics
2675
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
6265
Abstract/Metrics
1571
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
6790
Abstract/Metrics
3232
PDF(823KB)