2. 您的位置
3. 首页
4. 会议论文
5. Density Functional Theory study of the structural and electronic properties of H3PO4ZSM-5

Density Functional Theory study of the structural and electronic properties of H3PO4ZSM-5

来源 :第七届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户：sophia115416

【摘 要】

：

In this work, a Density Functional Theory (DFT) study has been carried out to investigate the structural and electronic properties of H3PO4/ZSM-5 (extra-framewo

【作 者】

：

Yanping Huang Xiuqin Dong Mengmeng Li Minhua Zhang Yingzhe Yu 

【机 构】

：

KeyLaboratoryforGreenChemicalTechnologyofMinistryofEducation,R&DCenterforPetrochemicalTechnology,Tia

【出 处】

：

第七届国际分子模拟与信息技术应用学术会议

【发表日期】

：

2014年10期

下载到本地 , 更方便阅读

下载此文 赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

In this work, a Density Functional Theory (DFT) study has been carried out to investigate the structural and electronic properties of H3PO4/ZSM-5 (extra-framework and framework modification).

其他文献

对N,N-azobis-polynitrodiazoles结构和性能的理论研究

N,N-azobis-polynitrodiazoles的六新型高能密度化合物被设计出来,DFT(密度泛函理论)的B3LYP/aug-cc-pVDZ水平下对其优化的几何和电子结构探索.结果表明:该被设计的化合物具

会议

含能材料六新型高能密度化合物结构表征爆炸性能

Study on the structure of aqueous potassium chloride solutions using the X-ray diffraction and Raman

　　Many researchers have studied potassium chloride aqueous solutions, whereas, for the tests were carried out at different conditions, the results with divers

会议

Potassium chlorideaqueous solutionsolution structuresynchrotronX-ray source

A study on the relationship between polycarbonate microstructure and performance as determined by a

　　The influence of microstructure of polycarbonate (PC) on performance was systematically investigated by both experiment and molecular simulation.Yield stres

会议

polycarbonatemechanical propertythermal degradationmolecular dynamic simulati

Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic,defected, and Ti (N, Ag) doped graph

　　As one of the most hazardous substances in the world, dioxins have received continuous interest in chemistry.materials, and environmental sciences The rapid

会议

Density functional theoryDopedGraphene2378-Tetrochlorodibenzo-p-dioxin(TCD

Molecular dynamics simulation of nanoscale xenon bubbles coalescence in U-Mo alloy

　　The coalescence behavior of nanoscale xenon (Xe) bubbles in U-Mo alloy matrix is investigated by the classical molecular dynamics (MD) simulations with the

会议

U-Mo alloynanoscale xenon bubbleMD simulationcoalescence

DFT study on the structure of Niα-Al2O3 catalysts

　　The stable adsorption sites of Ni atoms supported on the surface of α-Al2O3 (0 0 01) were investigated through the quantum chemistry computation based on d

会议

α-AluminaNi2 clusterNi based catalystDensity functional theory (DFT)Structur

Effect of Ni(111) surface alloying by Pt on partial oxidation of methane to syngas A DFT study

　　Density functional theory calculations were performed to study the adsorption and dissociation of methane as well as syngas formation over Ni(111) and NiPt(

会议

MethanePartial oxidationNiPt(111)Surface alloyingDFT

The effects of alkalis on the dechlorination of o-chlorophenol in supercritical water Molecular dyna

　　The effects of alkalis on the dechlorination of chlorinated organic substances were systematically studied with molecular dynamics (MD) simulation and exper

会议

Supercritical waterMolecular dynamics simulationChlorine organic substanceIon

Investigation of Substrate Selectivity in CYP3A7 by Molecular Dynamics Simulations

　　Cytochrome P450 (CYP) 3A7 plays a crucial role in the biotransformation of the metabolized endogenous and exogenous steroids.1-2 In the human liver, CYP3A s

会议

Molecular DynamicsCYP450Homology modelingMolecular docking

Topological objects in spinor condensates

We present exact solutions to the stationary Gross-Pitaevskii equations which govern the motion of the spinor condensates.Various topological objects from kink

会议