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Basic research for the development of coupled reactivity of electrons and ions by nano-space design of oxide hetero-composites

通过氧化物异质复合材料的纳米空间设计开发电子和离子耦合反应性的基础研究

基本信息

批准号：
16206074
负责人：
YAMAGUCHI Shu
金额：
$ 31.7万
依托单位：
The University of Tokyo
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A)
财政年份：
2004
资助国家：
日本
起止时间：
2004 至 2006
项目状态：
已结题

项目摘要

The objectives of the present study is to pursue an experimental approach to understand and discuss the correlation between electronic structure, electrochemical and ionic transport properties of heterogeneous interface composed of either ionic or mixed ionic-and-electronic oxide materials fabricated based on various nano-scaled designs, in order to establish the directions of nano-space design to realize novel functionality of heterogeneous interface. With small alteration of the initial experimental plan, various oxides and sulfide systems have been extensively examined for its electrochemical properties in correlation of electronic band structure. The achievement throughout whole term is summarized as follows:1. Using various electron spectroscopy measurements, the band bending behavior has been examined and concluded that the band cramp behavior is determined by the nature and density of state (DOS) of the corresponding level. In case of oxide with d-and f-electrons, the charge transfer reaction from O2p to Mmd/nf govern the surface level and possibly the interfacial one. d2. A novel concept of Nonstoichiometry-Induced Carrier Modification has been proposed for the asymmetric cell with blocking and reversible electrode. The change in the conductivity in the vicinity of blocking electrode region is experimentally observed and is attributed for the anti-Schottky type rectification in dc I-V properties. The concept is extended to oxide systems with the experimental confirmations and is concluded to be applicable to compounds with a certain level of ionic transference number.3. A dynamic structural and electronic relaxation of interface and resultant modification of surface reactivity of hydrogen and water at the tri-phase region of metal oxide, proton conductor, and gas phase are simulated using ab-initio molecular dynamics technique.

本研究的目的是寻求一种实验方法来理解和讨论的非均质界面的电子结构，电化学和离子输运性能之间的相关性，无论是离子或混合离子和电子氧化物材料的基础上制造的各种纳米尺度的设计，以建立纳米空间设计的方向，实现新的功能的非均质界面。通过对最初实验方案的微小修改，各种氧化物和硫化物体系的电化学性质与电子能带结构的关系得到了广泛的研究。整个学期取得的成果概括如下：1.使用各种电子能谱测量，带弯曲行为已被检查，并得出结论，带箍缩行为是由相应的水平的性质和态密度（DOS）。在氧化物与d-和f-电子的情况下，从O2 p到Mmd/nf的电荷转移反应支配表面水平和可能的界面水平。D2.提出了一种新的概念，非化学计量诱导载流子修饰的非对称电池与阻断和可逆电极。实验观察到阻挡电极区附近电导率的变化，并归因于直流I-V特性的反肖特基型整流。通过实验验证，将这一概念推广到氧化物体系中，并得出结论：这一概念适用于具有一定离子迁移数的化合物.用从头算分子动力学方法模拟了金属氧化物、质子导体和气相三相区界面的动态结构和电子弛豫以及由此引起的氢和水的表面反应性的改变。

项目成果

期刊论文数量（38）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Electronic Structure of Protonic Conductor SrCeO_3-SrZrO_3 Mixed Thin Film

质子导体SrCeO_3-SrZrO_3混合薄膜的电子结构

DOI：
发表时间：
2005
期刊：
Solid State Ionics 176
影响因子：
0
作者：
T. Higuchi;T. Tsukamoto;N. Sata;S. Yamaguchi;S. Shin;T. Hattori
通讯作者：
T. Hattori

Environmental effects of H2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study

DOI：
10.1063/1.1689004
发表时间：
2004-05
期刊：
Journal of Applied Physics
影响因子：
3.2
作者：
S. Ogata;F. Shimojo;R. Kalia;A. Nakano;P. Vashishta
通讯作者：
S. Ogata;F. Shimojo;R. Kalia;A. Nakano;P. Vashishta

Electronic Structure of Proton Conducting BaCe_<0.90>Y_<0.10>O<3-σ>

质子传导BaCe_<0.90>Y_<0.10>O<3-σ>的电子结构

DOI：
发表时间：
2005
期刊：
Solid State Ionics 176
影响因子：
0
作者：
T. Higuchi;T. Tsukamoto;H. Matsumoto;T. Shimura;K. Yashiro;T. Kawada;J. Mizusaki;S. Shin;T. Hattori
通讯作者：
T. Hattori

Effect of TiO_2 Anatase Layer for Bi_4Ti_3O_<12> Thin Films Prepared on La_<0.05>Sr_<0.95>TiO_3 Substrate

TiO_2锐钛矿层对La_<0.05>Sr_<0.95>TiO_3基底上Bi_4Ti_3O_<12>薄膜的影响