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

• 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
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-16206074/
• 关键词: Nanoionics; Solid state ionics; Space charge layer; Schottky barrier; Soft X-ray spectroscopy; Molecular dynamics; Electrode reaction; Mixed potential

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.

本研究的目的是采用实验方法，以理解和讨论由离子或混合离子和混合电离氧化物材料组成的异质界面的电子结构，电化学和离子传输性能之间的相关性，该界面是基于基于各种纳米级式设计而制造的离子和电离氧化物材料，以建立Nanano Spets Desiment interive inteeter intecte internoge nanno spess intece internognog space设计。随着初始实验计划的较小改变，已经对各种氧化物和硫化物系统进行了广泛的检查，以了解其在电子带结构相关性方面的电化学特性。整个学期的成就总结如下：1。使用各种电子光谱测量值，已经检查了带弯曲的行为并得出结论，带痉挛行为取决于相应水平的状态和密度（DOS）。如果氧化物具有D和F-电子，则电荷转移反应从O2P到MMD/NF控制表面水平，甚至控制界面。 D2。已经提出了一种非对称细胞具有阻断和可逆电极的非构思诱导的载体修饰的新型概念。实验观察到阻塞电极区域附近电导率的变化，并归因于DC I-V特性中的抗切片类型整流。该概念扩展到具有实验确认的氧化物系统，得出的结论适用于具有一定水平的离子转移数的化合物3。使用AB-Initio分子动力学技术模拟了界面的动态结构和电子松弛，并在金属氧化物，质子导体和气相的三相区域的表面反应性进行了反应。

项目成果

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

• 发表时间: 2005
• 期刊: Solid State Ionics 176
• 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

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

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

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

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

• 发表时间: 2007
• 期刊: Trans. Mater. Res. Soc. Jpn. 32
• 作者: M. Konishi;T. Higuchi;T. Hattori;T. Tsukamoto
• 通讯作者: T. Tsukamoto

Ab initio study of proton dynamics on perovskite oxide surfaces

钙钛矿氧化物表面质子动力学的从头算研究

• 发表时间: 2007
• 期刊: Science and Technology of Advanced Materials 8・6
• 作者: J.C.Rao;M.Song;K.Furuya;S.Yoshimoto;M.Yamasaki;Y.Kawamura;Hiroshi Yoshino;阿部 浩也;F. Shimojo
• 通讯作者: F. Shimojo

Electronic Structure in the Band-Gap Region of Protonic Conductor SrZr_<0.90>Y_<0.10>O_<3-σ>

质子导体带隙区电子结构SrZr_<0.90>Y_<0.10>O_<3-σ>

• 发表时间: 2004
• 期刊: Jpn. J. Appl. Phys. 43(8A)
• 作者: T. Higuchi;H. Matsumoto;T. Shimura;K. Yashiro;T. Kawada;J. Mizusaki;S. Shin;T. Tsukamoto
• 通讯作者: T. Tsukamoto