Exact original of the Ti3d State of Titania from GW method

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：yysjtu

【摘要】

：

　　It is long believed that the Ti3d state of titania which is 0.7-1.0 eV below conduction band minimum(CBM)origins from the defect of oxygen vacancy(Ov)on sur

【作者】

：

陈廷威马玉臣

【机构】

：

山东大学化学与化工学院,济南市山大南路27 号,250100

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

【关键词】

：

the

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

　　It is long believed that the Ti3d state of titania which is 0.7-1.0 eV below conduction band minimum(CBM)origins from the defect of oxygen vacancy(Ov)on surface or bulk,or hydroxyl on surface bridge oxygen(H-br),or polaron in surface or bulk[ 1,2 ].

其他文献

Theoretical Study of Oxidation of Methane to Methanol Mediated by a Bis(μ-oxo)Cu(Ⅱ)Cu(Ⅱ)Cu(Ⅲ)Tricopp

　　In this study,hybrid density functional theory[1] is used to study oxidation of methane to methanol mediated by the [CuⅡCuⅡ(μ-O)2CuⅢ(7-N-Etppz)]1+comple

会议

Planar Tricyclic B8O8 0/- Clusters:Boron Oxide Analogs of s-Indacene C12H8

　　Boron-containing heterocyclic clusters possess unique bonding characteristics.

会议

Diffusion of Metal and Oxygen Ions in Oxygen Deficient Material Based Resistance Switches

　　Oxygen-deficient metal oxide based resistance switches are under intensive investigations due to their potential application in memory cell.[1] All the swit

会议

DFT Study on the Formation Mechanism of Normal and Abnormal N-Heterocyclic Carbene-Carbon Dioxide Ad

　　To illustrate the formation mechanism of normal and abnormal N-heterocyclic carbene-carbon dioxide adducts(NHC-CO2 and aNHC-CO2),we implement DFT calculatio

会议

Cleavage of the β-O-4 Bond of Lignin Model Compounds Catalyzed by an Acidic Ionic Liquid,1-H-3-Methy

　　Understanding the catalytic cleavage mechanism of the β–O–4 bond of lignin is of crucial importance for developing efficient depolymerization strategies

会议

Computational Study on Rh(Ⅲ)-Catalyzed Synthesis of Indolines from Arylnitrones and Alkynes:Origin o

　　Density functional theory calculations were performed on Rh(Ⅲ)-catalyzed synthesis of indolines from arylnitrones and alkynes,which provides an efficient m

会议

How and Why [Bu4P][Im]/CO2 System Efficiently Catalyze the Hydration of Propargylic Alcohols to α-Hy

　　Recently,Liu et al(Chem.Sci.2015,6,2297-2301.)reported a green and novel approach to synthesizing α-hydroxy ketones from the hydration of propargylic alcoh

会议

New energy transfer channel from carotenoids to chlorophylls in purple bacteria

　　It has long been controversial whether there is an intermediate dark state between the S2 and S1 states of carotenoids.1 Recent two-dimensional electronic s

会议

Mechanism for the formation of OH radicals in condensed-phase water under ultraviolet irradiation

　　Irradiation on liquid water and ice by ultraviolet light in the range of 150-200 nm can create volatile OH radicals which react with other organic and inorg

会议

ultraviolet irradiation

Dynamics of Excess Electron at the Water/Hydrogenated Diamond Interface

　　The solvation of excess electrons(EE)in bulk liquid medium shows unusual properties and has been widely studied.Investigations involving the solvation dynam

会议

Exact original of the Ti3d State of Titania from GW method

其他学术论文