2015 Volume 31 Issue 2

Cover and Table of Contents for Vol.31 No. 2
2015, 31(2):
[Abstract](474) [FullText HTML] [PDF 54892KB](543)
Abstract:
Effect of Substituents on the NMR and UV Spectra of N-(4-substituted benzylidene) Anilines and N-(4-substituted benzylidene) Cyclohexylamines
CAO Chao-Tun , WEI Bai-Ying , CAO Chen-Zhong
2015, 31(2): 204-210  doi: 10.3866/PKU.WHXB201412191
[Abstract](746) [FullText HTML] [PDF 667KB](372)
Abstract:

Two series of compounds: N-(4-substituted benzylidene) anilines (1) and N-(4-substituted benzylidene) cyclohexylamines (2) were synthesized. Their 13C NMR and 1H NMR chemical shifts and their UV absorption spectra were obtained. Compounds (1) and (2)...

Terahertz Spectroscopic Analysis of Adenine and Fumaric Acid Cocrystals
FANG Hong-Xia , ZHANG Qi , ZHANG Hui-Li , DU Yong , HONG Zhi
2015, 31(2): 221-226  doi: 10.3866/PKU.WHXB201412232
[Abstract](933) [FullText HTML] [PDF 737KB](329)
Abstract:

The absorption spectra of adenine, fumaric acid, and their cocrystal were measured using terahertz time-domain spectroscopy (THz-TDS) at room temperature. Experimental results show that they all have distinct fingerprint spectra in the terahertz regi...

Channel of Electronic Interactions in Diferrocenyl Pyrrole Derivatives
HU Yu-Qiang , ZHU Ning , HAN Li-Min
2015, 31(2): 227-236  doi: 10.3866/PKU.WHXB201411061
[Abstract](611) [FullText HTML] [PDF 777KB](373)
Abstract:

2,5-Diferrocenyl-1-(3-trifluorom-ethylphenyl)-pyrrole (1), 2,5-diferrocenyl-1-(4-fluorophenyl)-pyrrole (2), 2,5-diferrocenyl-1-phenyl pyrrole (3), 2,5-diferro-cenyl-1-(4-ethylphenyl)-pyrrole (4), and 2,5-diferrocenyl- 1-(4-ethoxyphenyl)-pyrrole (5) w...

Second-Order Nonlinear Optical Properties of Bis-Cyclometalated Iridium(Ⅲ) Isocyanide Complexes
ZHU Chang-Li , WANG Wen-Yong , TIAN Dong-Mei , WANG Jiao , QIU Yong-Qing
2015, 31(2): 245-252  doi: 10.3866/PKU.WHXB201412181
[Abstract](628) [FullText HTML] [PDF 983KB](359)
Abstract:

The second-order nonlinear optical (NLO) properties of bis-cyclometalated iridium(Ⅲ) isocyanide complexes were investigated by density functional theory (DFT). In this work, the geometries of the complexes were optimized using the B3PW91(UB3PW91) fun...

First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D88-Ti5Si3
HUANG Hao-Jie , XU Jiang
2015, 31(2): 253-260  doi: 10.3866/PKU.WHXB201412242
[Abstract](483) [FullText HTML] [PDF 1372KB](280)
Abstract:

The influence of the substitution of Al for Si on the structural stability and mechanical properties of D88-Ti5Si3 was determined using first-principles pseudopotential plane-wave methods based on density functional theory. Several parameters includi...

Molecular Dynamics Simulation of the Separation of CH4/CO2 by Nanoporous Graphene
WEN Bo-Yao , SUN Cheng-Zhen , BAI Bo-Feng
2015, 31(2): 261-267  doi: 10.3866/PKU.WHXB201411271
[Abstract](700) [FullText HTML] [PDF 1141KB](595)
Abstract:

The processes involved in the separation of gaseous CH4/CO2 mixtures using a nanoporous graphene membrane were simulated using a molecular dynamics method, and the effects of three functional modifications (i.e., N/H, all H, and N/―CH3 modifications)...

Properties of Zr Nanocrystalline Coating on Ti Alloy Bipolar Plates in Simulated PEMFC Environments
QIAN Yang , XU Jiang
2015, 31(2): 291-301  doi: 10.3866/PKU.WHXB201411262
[Abstract](567) [FullText HTML] [PDF 1578KB](437)
Abstract:

A zirconium nanocrystalline coating has been fabricated on a Ti-6A1-4V alloy bipolar plates using a double cathode glow discharge technique to improve the corrosion resistance and reduce the interfacial contact resistance in polymer electrolyte membr...

Preparation of Pt/TiO2 Nanofibers and Their Electrocatalytic Activity towards Methanol Oxidation
CHEN Hong , WANG Shi-Xian , ZHAO Wan-Long , ZHANG Neng-Neng , ZHENG Ying-Ping , SUN Yue-Ming
2015, 31(2): 302-308  doi: 10.3866/PKU.WHXB201412031
[Abstract](555) [FullText HTML] [PDF 886KB](449)
Abstract:

A Pt/TiO2 nanofiber catalyst has been prepared through the combination of an electrospinning technique with a reductive impregnation method. The compositions, morphologies and structures of the samples were characterized by X-ray diffraction (XRD), s...

Preparation and Supercapacitor Properties of Double-Perovskite La2CoNiO6 Inorganic Nanofibers
WU Yan-Bo , BI Jun , WEI Bin-Bin
2015, 31(2): 315-321  doi: 10.3866/PKU.WHXB201412164
[Abstract](649) [FullText HTML] [PDF 1028KB](458)
Abstract:

A La2CoNiO6 inorganic nanofiber supercapacitor electrode material was successfully prepared from a polyvinylpyrrolidone/lanthanum nitrate-cobalt acetate-nickel acetate (PVP/LCN) precursor by electrostatic spinning. Its surface morphology and structur...

In situ Synthesis of Cu-SSZ-13/Cordierite Monolithic Catalyst for the Selective Catalytic Reduction of NO with NH3
ZHANG Yu , WANG Hong-Ning , CHEN Ruo-Yu
2015, 31(2): 329-336  doi: 10.3866/PKU.WHXB201412082
[Abstract](564) [FullText HTML] [PDF 1137KB](490)
Abstract:

SSZ-13 molecular sieves were synthesized in situ on the surface of a honeycomb-shaped cordierite support using a hydrothermal method, and the resulting material was characterized by X-ray diffraction (XRD) and field emission scanning electron microsc...

Complete Catalytic Oxidation of Ethanol over MnO2 with Different Crystal Phase Structures
ZHANG Jie , ZHANG Jiang-Hao , ZHANG Chang-Bin , HE Hong
2015, 31(2): 353-359  doi: 10.3866/PKU.WHXB201412081
[Abstract](772) [FullText HTML] [PDF 911KB](428)
Abstract:

α-MnO2, β-MnO2, γ-MnO2, and δ-MnO2 catalysts were synthesized by hydrothermal methods, and their catalytic performances towards the oxidation of ethanol were evaluated in detail. The as-synthesized MnO2 catalysts were characterized by N2 adsorption- ...

Preparation of Heat-Resistant, Core/Shell Nanostructured TiO2/SiO2 Composite Aerogels and Their Photocatalytic Properties
ZU Guo-Qing , SHEN Jun , WANG Wen-Qin , ZOU Li-Ping , XU Wei-Wei , ZHANG Zhi-Hua
2015, 31(2): 360-368  doi: 10.3866/PKU.WHXB201412243
[Abstract](467) [FullText HTML] [PDF 1121KB](369)
Abstract:

Core/shell nanostructured monolithic TiO2/SiO2 composite aerogels were prepared by the anilineacetone in situ water formation sol-gel method. Titanium(IV) n-butoxide was used as a precursor followed by supercritical modification with partially hydrol...

Conformational Change Characteristics in the Intrinsically Disordered FlgM Protein from a Hyperthermophile at Two Different Temperatures
ZHU Yu-Feng , CAO Zan-Xia , ZHAO Li-Ling , WANG Ji-Hua
2015, 31(2): 384-392  doi: 10.3866/PKU.WHXB201412161
[Abstract](502) [FullText HTML] [PDF 2363KB](366)
Abstract:

The aim of this work was to compare the structural characteristics of the FlgM protein from the thermophile aquifex aeolicus at room temperature (293 K) and at the physiological temperature (358 K) using molecular dynamics simulations. Two independen...

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