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Mechanism of Fixation of Ozone and Its Medical Value

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Journal of Wuhan University of Technology(Materials Science) 2014年第6期29卷 1183-1186页

作者：朱磊 min xinmin WANG Xuchao Chemistry Department School of Sciences Wuhan University of Technology State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology

Because of both ozone gas and ozone solution are instable which limits the application of ozone, to solve the storage problem, it is necessary to find a kind ofideal ozone carrier which can combine ozone as an ＂ozonic compound＂ in which the bond strength between ozone and carrier should not be too high or too low, to appropriately release ozone from the ozonic compound. Combining Criegee’s three-step reaction mechanism of ozone and olefins, the charge, covalent bond levels and energy levels of ozone, ethylene, butadiene and their ozonic compounds were calculated by the first-principles calculation method based on density functional theory methods. The stability of the ozonide, or the bond strength between ozone and ions of carrier were controlled felicitously to release ozone from the ozonide with proper velocity. Ozone antimicrobial was composed on the above principle. It can be used conveniently, especially for common families.

关键词： ozone fixation carrier release velocity antimicrobial

Theoretical Study on the C-H Activation in Decarbonylation of Acetaldehyde by NiL_2(L=SO_3CH_3) Using Density Functional Theory

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Journal of Wuhan University of Technology(Materials Science) 2014年第6期29卷 1170-1172页

作者：刘红飞 JIA Tiekun min xinmin State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology School of Physics and Electrical Information Engineering Ningxia University Department of Materials Science and Engineering Luoyang Institute of Science and Technology

Density functional theory calculations were carried out to explore the potential energy surface（PES） associated with the gas-phase reaction of Ni L2（L=SO3CH3） with acetone. The geometries and energies of the reactants, intermediates, products and transition states of the triplet ground potential energy surfaces of [Ni, O, C2, H4] were obtained at the B3LYP/6-311＋＋G（d,p） levels in C,H,O atoms and B3LYP/ Lanl2 dz in Ni atom. It was found through our calculations that the decabonylation of acetaldehyde contains four steps including encounter complexation, C-C activation, aldehyde H-shift and nonreactive dissociation. The results revealed that C-C activation induced by Ni L2（L=SO3CH3） led to the decarbonylation of acetaldehyde.

关键词： density functional theory decarbonylation transition state energy C-C activation

Degradation of Pollutant and Antibacterial Activity of Waterborne Polyurethane/Doped TiO_2 Nanoparticle Hybrid Films

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Journal of Wuhan University of Technology(Materials Science) 2015年第3期30卷 447-451页

作者：邱珊 DENG Fengxia XU Shanwen LIU Peng min xinmin 马放 School of Municipal and Environmental Engineering Harbin Institute of Technology State Laboratory of Urban Water Resources and Environment Harbin Institute of Technology School of Chemistry Chemical Engineering and Life Science Wuhan University of Technology

The waterborne polyurethane/doped Ti O2 nanoparticle hybrid films were prepared. Nd, I doped Ti O2 was prepared with a 50 nm particle size firstly. The hybrid film was prepared by mixing doped Ti O2 with waterborne polyurethane, followed by heat treatment. The presence and nanometric distribution of doped Ti O2 nanoparticles in prepared membranes is evident according to SEM images. The photocatalytic activities of doped Ti O2 were signifi cantly enhanced compared with pure Ti O2 powders. After the hybrid fi lm fabrication, the photocatalytic activities were almost the same as the pure catalysts with kMB of 0.046. In the antibacterial testing, the hybrid fi lms can inhibit E. coli growth. A signifi cant decrease in membrane fl uidity and increase of permeability of E. coli were observed.

关键词： doped TiO2 polyurethane hybrid film photocatalytic activity antibacterial

STUDY ON STRUCTURE,CHEMICAL BOND AND THERMOELECTRIC PROPERTY OF BORON CARBIDES

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Journal of Wuhan University of Technology(Materials Science) 1999年第4期14卷 9-17页

作者： AN, JM min, XM Nan, CW Cai, KF Wuhan Univ Technol State Key Lab Adv Technol Mat Synth & Proc Wuhan 430070 Peoples R China

The correlation between structure, chemical bond and thermoelectric properties of boron carbides is discussed based on structural calculations with self-consistent-field discrete variation (SCF-DV-X-a) method, one of calculation methods of molecular orbital in quantum chemistry. Nine different structural models far calculation are proposed. The calculated results show that the chain is negatively charged and the icosahedron is positively charged, i. e. [C-B-B(C)](delta-) - [B11B(C)](delta+). The total strength of the five covalent bonds between an atom and its five co-ordinating atoms in the icosahedra is slightly larger than the three times of strength of a single bond. The bond between icosahedron and chain or between icosahedra is single bond, but the bond between boron in the middle of chain and carbon or other boron has the characteristic of a double bond. Models 3 and 4 (C-B-B-B11C) are the most stable and easily formed, and the charges of icosahedra of these two models are the lowest, so the disproportionation reaction occurs and the bipolaron forms easily, and the concentration of the carriers and conductivity are the largest, which is consistent with the experimental result that the conductivity has the largest value when the cat-ban content is 13.3%.

关键词： boron carbides thermoelectric property structure chemical bond

Electronic Structures and Chemical Bonds of Cobaltite and Ni-Doped

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Journal of Wuhan University of Technology(Materials Science) 2005年第3期20卷 48-51页

作者：闵新民 Department of Applied Chemistry Wuhan University of Technology

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co2 O6 and Ni-doped was studied by density function theory and discrete variation method（DFT-DVM）. The results indicate that the highest valence band（ HVB ）attd the lowest conduction band（ LCB ） are mainly attribuled to Co3d, Ni3d and O2p atomic orbitals. The property of a semiconductor is shown from the gap between HVB and LCB. The gap of Ni-doped one is less than that of Ca3 Co2 O6. The non-metal bond or ceramic characteristic of Ni-doped one is weaker than that of Ca3 Co2 O6, but the metal characteristics of Ni-doped one are stronger than those of Ca3 Co2 O6. The thermoelectric property should be improved by adding Ni element into the system of Ca3 Co2 O6 .

关键词： cobaltite Ni- doped electronic structure chemical bond thermoelectric property

ON STRUCTURE,HYDRATION ACTIVITY AND CHEMICAL BOND OF ALUminATES CA AND CA_2 OF CEMENT minERALS

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Journal of Wuhan University of Technology(Materials Science) 1996年第3期11卷 36-40页

作者：闵新民李北星 WUHAN UNIV TECHNOL ADV MAT RES INSTWUHAN 430070PEOPLES R CHINA

Structures and hydration activities of alumi-nates CA and CA2 of cement minerals are studied by SCF —DV —Xa method, one of the molecular orbital calculating method in quantum chemistry. The calculated results of net charges,energy levels of molecular orbitals and covalent bond orders are all consistent with the experimental result that the hydration activity of CA is higher than that of CA2.

关键词： aluminate of cement mineral structure property quantum chemistry

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声子玻璃电子晶体和低维热电材料的研究进展

材料导报 2007年第2期21卷 19-21,25页

作者：邢学玲闵新民河南理工大学材料科学与工程学院焦作454000 武汉理工大学材料复合新技术国家重点实验室武汉430070

声子玻璃电子晶体(PGEC)材料和低维材料是2种很有发展前景的热电材料。对这两类材料的热电性能和理论研究进行了较为详细的论述。

关键词： PGEC材料低维材料热电性能理论研究

Electronic Structure and Thermoelectric Properties of Ca_3Co_4O_9

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Journal of Wuhan University of Technology(Materials Science) 2006年第1期21卷 13-15页

作者：闵新民 Department of Applied Chemistry Wuhan University of TechnologyWuhan 430070China

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co4 O9 was studied using density function and discrete variation method （DFT-DVM）. The gap between the highest valence band （HVB） and the lowest conduction band （LCB） shows a semiconducting property. Ca3 Co4 O9 consists of CoO2 and Ca2 CoO3 two layers. The HVB and LCB near Fermi level are only mainly from O（ 2 ） 2p and Co （2） 3d in Ca2 CoO3 layer. Therefore, the semiconducting or thermoelectric property of Ca3 Co4 O9 should be mainly from Ca2 CoO3 layer, but it seems to have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have a thermoelectric property, but trinary oxide compounds have quite a good thermoelectric property. The covalent and ionic bonds of Ca2 CoO3 layer are both weaker than those of CoO2 layer. Ca plays the role of connections between CoO2 and Ca2 CoO3 layers in Ca3 Co4 O9, decrease the ionic and covalent bond strength, and improve the thermoelectric property.

关键词： cobaltite electronic structure chemical bond thermoelectric property

Electronic Structure and Thermoelectric Properties of Na and Ni-doped Ca_3Co_2O_6

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Journal of Wuhan University of Technology(Materials Science) 2006年第3期21卷 94-96页

作者：闵新民 Department of Applied Chemistry Wuhan University of Technology Wuhan 430070 ChinaState Key Laboratory of Advanced Technology for Materials Synthesis and ProcessingWuhan University of Technology Wuhan 430070China

The electronic structures of Ca3Co2O6, Na and Ni doped models were studied by the quantum chemical software of Cambride Serial Total Energy Package （CASTEP） that is based on deusity function theory （DFT） and psendo-potential. The electronic conductivity, seebeck coefficient, thermal conduetivity and figure of merit （Z） were computed. The energy band structure reveals the form of the impurity levels due to the substitutional imapurity in semiconductors. Na-doped model stunts the character of p-type semiconductor, but Xi-doped model is n-type semiconductor. The calculation results show that the electric conduetirity of the doped model is higher than that of the non-doped model, while the Seebeck coefficient and thermal conductivity of the doped model are lower than those of the non-doped one. Because of the great increase of the electric conductivity, Z of Na- doped model is enhanced and thermoelectric properties are improved. On the other hand, as the large decline of Seebeck coefficient, Z of Ni-doped model is less than that of the non-doped model.

关键词： cobalt oxide substitutional impurity quantum chemical calculation electronic structure thermoelectric property