Role of Surface Stress on the Reactivity of Anatase TiO2(001)Surface

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户：zhangsao

【摘要】

：

　　Although the anatase TiO2(001)and its(1×4)reconstructed surfaces were theoretically predicted to be the most reactive,the validity of these theoretical pre

【作者】

：

Yongliang Shi Huijuan Sun Kai-Ming Ho Jinlong Yang Jin Zhao

【机构】

：

DepartmentofPhysicsandICQD/HefeiNationalLaboratoryforPhysicalSciencesatMicroscale,UniversityofScienc

【出处】

：

2016年理论与高性能计算化学国际会议(International Conference on Theoretical

【发表日期】

：

2016年1期

【关键词】

：

Surface activity Stress release

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

　　Although the anatase TiO2(001)and its(1×4)reconstructed surfaces were theoretically predicted to be the most reactive,the validity of these theoretical prediction is a highly divisive issue.Based on a systematic study on anatase TiO2(001)-(1×4)surface by first principles calculations,we found that the surface tensile stress plays an crucial role on the surface reactivity.

其他文献

Theoretical Studies of CO+OH and CO+OH-H2O Reactions

　　The oxidation of CO by OH(R1)is considered to be the second most important reaction in combustion chemistry.Water molecule(H2O)is an efficient third body(M)

会议

HOCOH2O-HOCOM06-2X/aug-cc-pVDZdirect dynamics simulations

First principles study on the adsorption of CO2 on the M2CO3 surface(M=Na or K)

　　Alkali carbonate is a promising adsorption for CO2 releasing from coal-fired power plants.However,there is lack of theoretical study focusing on the carboni

会议

density functional theoryM2CO3(001)adsorptionLangmuir-Hinshelwood modelEley-

Density functional theory study on the magnetic properties of Gd2Zn2 complexes with carbonato-bridge

　　The magnetic properties of Gd2Zn2 complexes were investigated under the level of B3LYP/TZV(a combination of SARC basis set incorporating DHK2 relativistic e

会议

DFT-BSMagnetic propertyGd2Zn2 complexesmagnetic coupling constant

Distribution of Hydroxyl Group in Coal StructureA Theoretical Investigation

　　Coal structure is very complicated,and the insights of the macromolecular structure of coal are helpful for improving the efficiency of coal technology.Many

会议

coal structurehydroxyl groupDFT calculations

The adsorption and hydrogenation of CO2 over Fe-based bimetallic catalystsA DFT study

　　CO2 has been known as the major greenhouse gas which impacts the climate all over the world[1].Fe-based catalysts have been used to convert CO2 to olefin-ri

会议

Carbon dioxideHydrogenationAdsorptionFe-based catalystDFT

Carbon Nanotube Promoting Flavin to Get a Hydride Ion from Glucose through an π-π-Driven Proton-Coup

　　Glucose Oxidase(GOx)effectively catalyzes the oxidation of glucose under mild conditions in living systems1.The active center of glucose oxidase,flavin aden

会议

FlavinGlucoseCarbon NanotubesProton-Coupled Double-Electron-Transfer

镜头模糊对基于化学发光三维重建的影响

化学发光常用于火焰结构及燃烧激发组分的研究,而基于基于化学发光的层析计算技术(Computed Tomography of Chemiluminescence)在高时空分辨率的三维燃烧诊断中具有很大潜力.

会议

火焰结构化学发光三维重建焦外模糊效应反演算法

Multireference Character for Actinide Metal-Containing Compounds

　　The concept of multireference character plays an important role in determining the reliability of quantum methods to accurately describe chemical properties

会议

multireference characteractinide oxidesdiagnostic criteria

Bonding Properties of 4f shells in Lanthanide Compounds

　　Lanthanide(Ln)4f shells are always considered as inert in chemical interactions.This quasi-relativistic density functional theory(DFT)investigation is focus

会议

lanthanide4f shellDFTbonding

Molecular aspects of Br(o)nsted acid-catalyzed fructose conversions

　　In the valorization of carbohydrate biomass,one of the main challenges is the efficient conversion of glucose to platform chemicals such as 5-hydroxymethylf

会议

carbohydrate biomass5-hydroxymethylfurfuralfructoseacid catalysis

Role of Surface Stress on the Reactivity of Anatase TiO2(001)Surface

其他学术论文