2016 Volume 32 Issue 1

LIU Zhong-Fan
2016, 32(1): 1-1  doi: 10.3866/PKU.WHXB201601041
[Abstract](333) [FullText HTML] [PDF 257KB](1)
Abstract:
On the Importance of Surface Reactions on Semiconductor Photocatalysts for Solar Water Splitting
CHANG Xiao-Xia , GONG Jin-Long
2016, 32(1): 2-13  doi: 10.3866/PKU.WHXB201510192
[Abstract](839) [FullText HTML] [PDF 18184KB](3)
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One of the most appealing ways to resolve the worldwide energy crisis and environmental pollution is by converting solar energy into storable chemical energy as hydrogen through solar water splitting. The redox reactions of photogenerated charge carr...
Graphene Glass: Direct Growth of Graphene on Traditional Glasses
CHEN Xu-Dong , CHEN Zhao-Long , SUN Jing-Yu , ZHANG Yan-Feng , LIU Zhong-Fan
2016, 32(1): 14-27  doi: 10.3866/PKU.WHXB201511133
[Abstract](543) [FullText HTML] [PDF 0KB](0)
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Glass, an amorphous oxide material with a long history, is widely used in our daily life. Graphene is a novel two-dimensional material formed by carbon atoms. The unique properties of graphene, such as excellent mechanical strength, high electrical a...
Fundamental Processes in Surface Photocatalysis on TiO2
GUO Qing , ZHOU Chuan-Yao , MA Zhi-Bo , REN Ze-Feng , FAN Hong-Jun , YANG Xue-Ming
2016, 32(1): 28-47  doi: 10.3866/PKU.WHXB201512081
[Abstract](538) [FullText HTML] [PDF 21688KB](1)
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Because of the potential applications of TiO2 in photocatalytic hydrogen production and pollutant degradation, over the past few decades we have witnessed increasing interest in and effort toward developing TiO2-based photocatalysts, and improving th...
Structure-Sensitivity of Au Catalysis
HUANG Wei-Xin , QIAN Kun , WU Zong-Fang , CHEN Shi-Long
2016, 32(1): 48-60  doi: 10.3866/PKU.WHXB201511092
[Abstract](563) [FullText HTML] [PDF 24432KB](0)
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Au catalysis is representative of nanocatalysis. Au catalysis has been demonstrated to be very complex and structure-sensitive. In this short review we summarize the literature reports on Au catalysis and our recent progress on the fundamental unders...
Recent Advances in Nano-Gold-Catalyzed Green Synthesis and Clean Reactions
LI Shu-Shuang , TAO Lei , ZHANG Qi , LIU Yong-Mei , CAO Yong
2016, 32(1): 61-74  doi: 10.3866/PKU.WHXB201511101
[Abstract](395) [FullText HTML] [PDF 9567KB](2)
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There has been a surge of interest in using supported gold catalysts in green synthesis and clean reactions. Complementary to their traditional platinum-group metal counterparts, catalysis using nano-gold offers a unique opportunity to obtain target ...
Liquid-Phase Heterogeneous Catalytic Reactions by Metal-Free Graphene-Based Catalysts
YANG Jing-He , YANG Duo , TANG Pei , MA Ding
2016, 32(1): 75-84  doi: 10.3866/PKU.WHXB201512153
[Abstract](542) [FullText HTML] [PDF 14257KB](0)
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Metal-free carbon catalysts have been receiving increasing attention in the fields of nanomaterials and catalysis. Compared with conventional metal catalysts, there are many advantages for metal-free carbon catalysts, such as simple synthesis, stable...
Advances in Catalytic Hydrogenolysis of Glycerol to Fine Chemicals
ZHU Shan-Hui , WANG Jian-Guo , FAN Wei-Bin
2016, 32(1): 85-97  doi: 10.3866/PKU.WHXB201511061
[Abstract](468) [FullText HTML] [PDF 1377KB](0)
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With the rapid growth of the biodiesel industry, huge amounts of glycerol have been produced as a byproduct. Thus, it is highly desirable to convert low-cost glycerol into highly valuable chemicals, which can both expedite the development of the biod...
Information-Theoretic Approach in Density Functional Reactivity Theory
LIU Shu-Bin
2016, 32(1): 98-118  doi: 10.3866/PKU.WHXB201510302
[Abstract](453) [FullText HTML] [PDF 11658KB](0)
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Density functional reactivity theory (DFRT) is a recent endeavor to appreciate and quantify molecular reactivity with simple density functionals. Examples of such density functionals recently investigated in the literature included Shannon entropy, F...
Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces
SU Neil-Qiang , CHEN Jun , XU Xin , ZHANG Dong-H
2016, 32(1): 119-130  doi: 10.3866/PKU.WHXB201512011
[Abstract](697) [FullText HTML] [PDF 7068KB](2)
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Recent progresses on a new generation density functional XYG3 and the construction of potential energy surfaces using neural networks are reviewed in this article. Using H3 and CH5 systems as illustrative examples, it is concluded that highly reliabl...
Progress in Combustion Kinetics
NING Hong-Bo , LI Ze-Rong , LI Xiang-Yuan
2016, 32(1): 131-153  doi: 10.3866/PKU.WHXB201512151
[Abstract](628) [FullText HTML] [PDF 9247KB](1)
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Chemical kinetic modeling has become more and more important in the analysis of combustion systems. Considerable progress has been made in the development of combustion models in recent years. This review includes the following contents: electronic s...
Surface Assisted Reaction under Ultra High Vacuum Conditions
WANG Hong , ZHANG Hai-Ming , CHI Li-Feng
2016, 32(1): 154-170  doi: 10.3866/PKU.WHXB201512041
[Abstract](513) [FullText HTML] [PDF 0KB](0)
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The construction of covalently bonded molecular structures on single crystal metal surfaces has attracted increasing attention because of the synthetic strategies used and their potential application to molecular electronics and optoelectronics. Unli...
Applications of PEEM/LEEM in Dynamic Studies of Surface Physics and Chemistry of Two-Dimensional Atomic Crystals
NING Yan-Xiao , FU Qiang , BAO Xin-He
2016, 32(1): 171-182  doi: 10.3866/PKU.WHXB201512152
[Abstract](445) [FullText HTML] [PDF 0KB](0)
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Photoemission electron microscopy (PEEM)/low energy electron microscopy (LEEM) are surface techniques that can be used to image surface structure, electronic states, and surface chemistry. Important applications of the technique in catalysis, energy,...
STM Study of CaO(001) Model Catalytic Thin Films Prepared on Mo(001) Surface
WANG Li , SHI Hong , LIU Hui-Hui , SHAO Xiang , WU Kai
2016, 32(1): 183-194  doi: 10.3866/PKU.WHXB201512113
[Abstract](416) [FullText HTML] [PDF 747KB](0)
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Single crystalline oxide thin film has been delegated as an important approach to studying oxide materials. The related researches are at the frontier of model catalysis. In this review, we try to summarize what has been researched so far around the ...
Sierpiński Triangle Fractal Structures Investigated by STM
GU Gao-Chen , LI Na , ZHANG Xue , HOU Shi-Min , WANG Yong-Feng , WU Kai
2016, 32(1): 195-200  doi: 10.3866/PKU.WHXB201511261
[Abstract](646) [FullText HTML] [PDF 20938KB](1)
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Self-similar fractals have been extensively investigated because of their importance in mathematics and aesthetics. Chemists have attempted to synthesize various molecular fractal structures through sophisticated design. But because of poor solubilit...
Progress in Quantum Dot-Sensitized Solar Cells
WEI Hui-Yun , WANG Guo-Shuai , WU Hui-Jue , LUO Yan-Hong , LI Dong-Mei , MENG Qing-Bo
2016, 32(1): 201-213  doi: 10.3866/PKU.WHXB201512031
[Abstract](543) [FullText HTML] [PDF 11697KB](0)
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Quantum dot-sensitized solar cells (QDSCs) have attracted much attention in the past few years because of the advantages of quantum dots (QDs), including low cost, easy fabrication, size-dependence bandgap, and multiple exciton generation (MEG). The ...
Effects of Molecular Structures on Aggregation Behavior of Gemini Surfactants in Aqueous Solutions
FAN Ya-Xun , HAN Yu-Chun , WANG Yi-Lin
2016, 32(1): 214-226  doi: 10.3866/PKU.WHXB201511022
[Abstract](447) [FullText HTML] [PDF 6947KB](0)
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Gemini surfactants consist of two amphiphilic moieties covalently connected by a spacer at the level of the head groups. Compared with the corresponding monomeric surfactants, gemini surfactants exhibit higher surface activity, possess unique structu...
Supramolecular Gels: Structural Diversity and Supramolecular Chirality
WANG Xiu-Feng , ZHANG Li , LIU Ming-Hua
2016, 32(1): 227-238  doi: 10.3866/PKU.WHXB201511181
[Abstract](797) [FullText HTML] [PDF 14660KB](2)
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Supramolecular gels, an important type of soft matter, have showed unique advantages in the construction of functional soft materials, such as multiple stimuli responsive, photoelectrical, and biological compatibility materials. Through supramolecula...
Excess Spectroscopy: Concept and Applications
ZHOU Yu , XU Jing , WANG Nan-Nan , YU Zhi-Wu
2016, 32(1): 239-248  doi: 10.3866/PKU.WHXB201511241
[Abstract](339) [FullText HTML] [PDF 2910KB](0)
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Excess spectroscopy was proposed following the idea of excess thermodynamic functions. It is complementary to classical excess functions because it provides rich information on molecular interactions. In this review, we introduce in detail the concep...
Recent Progress in Self-Assembly of Ionic Liquid Surfactants and Its Regulation and Control in Aqueous Solutions
WANG Hui-Yong , LI Hong-Pei , CUI Guo-Kai , LI Zhi-Yong , WANG Jian-Ji
2016, 32(1): 249-260  doi: 10.3866/PKU.WHXB201512042
[Abstract](475) [FullText HTML] [PDF 3647KB](2)
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Application of ionic liquid surfactants in chemical synthesis, materials preparation, and environmental pollution control is closely dependent on their self-assembly behavior and aggregate structure in aqueous solution. Thus, the study of the aggrega...
Cu2S on Cu Foam as Highly Efficient Electrocatalyst for Reduction of CO2 to Formic Acid
ZHU Qing-Gong , SUN Xiao-Fu , KANG Xin-Chen , MA Jun , QIAN Qing-Li , HAN Bu-Xing
2016, 32(1): 261-266  doi: 10.3866/PKU.WHXB201512101
[Abstract](484) [FullText HTML] [PDF 7371KB](2)
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The electrocatalytic reduction of CO2 to HCOOH is an interesting topic and the efficiency usually depends strongly on the materials of the electrodes. Herein, nanostructured Cu2S on Cu-foam was prepared by electro-deposition method and characterized ...
Thermodynamic Properties and Predicting the Surface Tension of Pyridinium-Based Ionic Liquids of [C6py][DCA] Using a New Eötvös Equation
BU Xiao-Xue , FAN Ben-Han , WEI Jie , XING Nan-Nan , MA Xiao-Xue , GUAN Wei
2016, 32(1): 267-273  doi: 10.3866/PKU.WHXB201510303
[Abstract](381) [FullText HTML] [PDF 2213KB](1)
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The pyridinium-based ionic liquids [C6py][DCA] (N-hexyl-pyridinium dicyanamide) was prepared and characterized using 1H and 13C nuclear magnetic responancec (NMR) spectroscopies, Fourier transform infrared (FT-IR) spectroscopy, and differential scann...
Thermodynamics of the Interaction of Imidacloprid with Human Serum Albumin
GUO Qing-Lian , PAN Ling-Li , YANG Li-Yun , HE Huan , ZHANG Ye-Zhong , LIU Yi
2016, 32(1): 274-282  doi: 10.3866/PKU.WHXB201511021
[Abstract](487) [FullText HTML] [PDF 8204KB](0)
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The thermodynamics of the interaction between human serum albumin (HSA) and imidacloprid (IMI) was investigated using fluorescence, UV-Vis absorbance, and circular dichroism spectroscopy, in addition to molecular modeling under physiological conditio...
In situ AFM Investigation of Interfacial Morphology of Single Crystal Silicon Wafer Anode
LIU Xing-Rui , YAN Hui-Juan , WANG Dong , WAN Li-Jun
2016, 32(1): 283-289  doi: 10.3866/PKU.WHXB201511132
[Abstract](442) [FullText HTML] [PDF 606KB](0)
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The interfacial morphology of a single crystal Si wafer anode during the first discharging-charging cycle was investigated using in situ atomic force microscopy (AFM). The solid-electrolyte interphase (SEI) began to grow from 1.5 V, developing rapidl...
Rationalization of pH-Dependent Absorption Spectrum of o-Methyl Red in Aqueous Solutions: TD-DFT Calculation and Experiment Study
ZHENG Dong , YUAN Xiang-Ai , MA Jing
2016, 32(1): 290-300  doi: 10.3866/PKU.WHXB201512072
[Abstract](383) [FullText HTML] [PDF 10485KB](0)
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The understanding of factors that affect the optical properties of azo dyes sheds insight to the design of novel optoelectronic devices. The effect of the acidity or alkalinity and the solvent on the absorption spectra of ortho-methyl red (o-MR) aque...
Two-Photon Absorption Properties of Chromophores of a Few Fluorescent Proteins: a Theoretical Investigation
YE Chuan-Xiang , MA Hui-Li , LIANG Wan-Zhen
2016, 32(1): 301-312  doi: 10.3866/PKU.WHXB201512112
[Abstract](443) [FullText HTML] [PDF 8074KB](0)
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The experimentally-measured two-photon absorption (TPA) spectra of fluorescent proteins (FPs) show quite different characteristics with one-photon absorption (OPA) spectra in both the low- and high-frequency regions. To reveal the mechanism that resu...
Molecular Dynamic Simulations of the Effects of Trimethylamine- N-oxide/Urea Mixture on the Hydration of Single-Walled Carbon Nanotube Interiors
YANG Li-Jiang , GAO Yi-Qin
2016, 32(1): 313-320  doi: 10.3866/PKU.WHXB201512161
[Abstract](635) [FullText HTML] [PDF 2584KB](2)
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Urea is known for protein denaturation. The counteracting effect of trimethylamine-N-oxide (TMAO) against urea-induced protein denaturation is also well established. However, what is largely unknown is the mechanism TMAO counteracts urea. In this art...
Density Functional Theory Study of Oxygen Reduction Reaction on Different Types of N-Doped Graphene
WANG Jun , LI Li , WEI Zi-Dong
2016, 32(1): 321-328  doi: 10.3866/PKU.WHXB201512091
[Abstract](726) [FullText HTML] [PDF 14687KB](0)
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N-doped graphene has aroused much interest owing to its high activity and stability in oxygen reduction reaction (ORR) catalysis. However, the contribution of different types of N-doped graphene to ORR activity remains in dispute. Based on this issue...
Ultrafast Spectroscopic Studies of Excited State Relaxation and Electron Injection in Organic Dye-Sensitized Solar Cells
YANG Lin , LI Yang , CHEN Shu , ZHANG Jing , ZHANG Min , WANG Peng
2016, 32(1): 329-336  doi: 10.3866/PKU.WHXB201511031
[Abstract](335) [FullText HTML] [PDF 6950KB](2)
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Unlocking the dynamics of the evolution of the excited state at the complicated titania/dye/ electrolyte interface in organic dye-sensitized solar cells is crucial to provide a basis for the rational design of low-energy-gap organic photosensitizers....
Formic Acid Oxidation by Pd Monolayers on Pt3Ni Nanocubes
LUO Liu-Xuan , SHEN Shui-Yun , ZHU Feng-Juan , ZHANG Jun-Liang
2016, 32(1): 337-342  doi: 10.3866/PKU.WHXB201509144
[Abstract](427) [FullText HTML] [PDF 7831KB](0)
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We designed and synthesized carbon-supported cubic Pt3Ni nanoparticles (NPs) with Pd monolayer shells (Pt3Ni@Pd/C) by a two-step method: generally, CO-assisted preparation of cubic Pt3Ni NPs, Pd monolayer deposition through underpotential deposition ...
Influence of 12-Crown-4 on Oxygen Electrode of Aprotic Li-O2 Battery
WANG Xiao-Chen , WANG Ying-Ming , LIU Wei , BAI Ruo-Peng , LIU Yan-Fang , XIAO Li , LU Jun-Tao , ZHUANG Lin
2016, 32(1): 343-348  doi: 10.3866/PKU.WHXB201510133
[Abstract](376) [FullText HTML] [PDF 2417KB](1)
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One of the major challenges with Li-O2 batteries is that the discharge product, Li2O2, blocks the gas pathway because of its poor solubility in aprotic solvents. In this work, 12-crown-4 ether was used as an additive to capture Li+, and its influence...
In-situ Preparation of Na2Ti3O7 Nanosheets as High-Performance Anodes for Sodium Ion Batteries
CHEN Cheng-Cheng , ZHANG Ning , LIU Yong-Chang , WANG Yi-Jing , CHEN Jun
2016, 32(1): 349-355  doi: 10.3866/PKU.WHXB201512073
[Abstract](410) [FullText HTML] [PDF 20048KB](0)
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We report on the in-situ preparation of Na2Ti3O7 nanosheets and their application as highperformance anode material for sodium ion batteries. Nanosheets with interconnected micro-nano architectures are prepared by simply engraving commercial titanium...
Mixed Micelle of Surface Active Ionic Liquid Lauryl Isoquinolinium Bromide and Nonionic Surfactant Triton X-100 in Aqueous Solutions
ZHANG Xiao-Hong , XU Hong-Yan , GE Ling-Ling , GUO Rong
2016, 32(1): 356-364  doi: 10.3866/PKU.WHXB201512012
[Abstract](428) [FullText HTML] [PDF 1460KB](0)
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The critical micelle concentrations of binary systems of surface active ionic liquid lauryl isoquinolium bromide ([C12iQuin]Br) with nonionic surfactant Triton X-100 in aqueous solution were investigated by isothermal titration calorimetry. The locat...
In-situ Viscosity of Hydrolyzed Polyacrylamides and Surfactant Worm-Like Micelle Solutions in Microscale Capillaries
LU Ye-Chang , LI Wen-Hong , ZHANG Yong-Qiang , LI Xue-Feng , DONG Jin-Feng
2016, 32(1): 365-372  doi: 10.3866/PKU.WHXB201511102
[Abstract](403) [FullText HTML] [PDF 9428KB](0)
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Hydrolyzed polyacrylamides (HPAMs) are shear-thinning polymers and have wide application in enhanced oil recovery (EOR), whereas worm-like micelles (WLMs) are known as “living polymers”, which can be constructed by the self-assembly of surfactant mol...
A New Type of 1,4-Bis(phenylethynyl)benzene Derivatives: Optical Behavior and Sensing Applications
QI Yan-Yu , SUN Xiao-Huan , CHANG Xing-Mao , KANG Rui , LIU Kai-Qiang , FANG Yu
2016, 32(1): 373-379  doi: 10.3866/PKU.WHXB201511091
[Abstract](342) [FullText HTML] [PDF 19929KB](0)
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A new and optically stable fluorescent derivative (OPBMQ) of 1,4-bis(phenylethynyl)benzene (BPEB) with 8-hydroxyquinoline (8-HQ) as a capturing unit and cholesterol (Chol) as an auxiliary structure was designed and synthesized. Fluorescence studies d...
Preparation and Property of Gold Nanoparticles from Muliple Self- Assembled Structures as Templates in LA/C14DMAO/H2O System
FENG Lei , HAO Jing-Cheng
2016, 32(1): 380-390  doi: 10.3866/PKU.WHXB201511193
[Abstract](358) [FullText HTML] [PDF 16951KB](0)
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Rich phase behavior was observed in salt-free cationic/anionic (catanionic) surfactant mixtures of lauric acid (LA) with a nonionic surfactant, tetradecyldimethylamine oxide (C14DMAO), in water. The phase behavior and microstructures of the LA/C14DMA...
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