A unified understanding of the chemical bond in hydrogen storage materials by electron density distributions and its application to quantum materials design

通过电子密度分布统一理解储氢材料中的化学键及其在量子材料设计中的应用

• 批准号: 17106008
• 负责人: MORINAGA Masahiko
• 金额: $ 74.46万
• 依托单位: Nagoya University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (S)
• 财政年份: 2005
• 资助国家: 日本
• 起止时间: 2005 至 2009
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17106008/
• 关键词: 水素貯蔵材料; 量子材料設計; 電子密度分布; 分子軌道法; 電子状態; 水素脆性; 水素トラップ; 電子密度; 化学結合; 水素化物; ラマン分光; エネルギー密度解析.; エネルギー密度解析

Atomization energy analysis is proposed for treating the chemical bond in an energy scale for hydrogen storage materials such as metal hydrides, complex hydrides and hydrocarbons as well. It is applicable not only to hydrides, but also to any other compounds. As the character of every constituent atom in the compound can be understood from the atomization energy, this analysis is useful for quantum materials design. For example, catalytic activities of metal oxides and chlorides for the hydrogen desorption reactions of MgH_2 and NaAlH_4 are evaluated quantitatively with the aid of the atomization energy. Also, the Al-H chemical bond in NaAlH_4 is examined by the in-situ measurement of Raman scattering as well as the theoretical calculation. For perovskite-type hydrides, MMgH_3 (M=Na, K, Rb), hydrogen absorption and desorption reactions are clarified experimentally.

提出了原子化能量分析，用于在能量尺度上处理金属氢化物、复合氢化物和碳氢化合物等储氢材料的化学键。它不仅适用于氢化物，也适用于任何其他化合物。由于可以从原子化能中了解化合物中每个组成原子的特征，因此这种分析对于量子材料设计非常有用。例如，借助原子化能定量评价金属氧化物和氯化物对MgH_2和NaAlH_4解氢反应的催化活性。同时，通过拉曼散射原位测量和理论计算研究了NaAlH_4中的Al-H化学键。对于钙钛矿型氢化物MMgH_3 (M=Na,K,Rb)，氢的吸收和解吸反应通过实验得到阐明。

项目成果

An electronic approach to alloy design and its application to Ni-based single-crystal superalloys

合金设计的电子方法及其在镍基单晶高温合金中的应用

• DOI: 10.1016/0921-5093(93)90430-m
• 发表时间: 1993-11-30
• 期刊: Materials Science and Engineering A-structural Materials Properties Microstructure and Processing
• 影响因子: 6.4
• 作者: K. Matsugi;Y. Murata;M. Morinaga;N. Yukawa
• 通讯作者: N. Yukawa

Direct Dry Syntheses and Thermal Analyses of a Series of Aluminum Complex Hydrides

一系列铝复合氢化物的直接干法合成和热分析

• DOI: 10.2320/matertrans.mer2008251
• 发表时间: 2024-09-13
• 期刊: Materials Transactions
• 影响因子: 1.2
• 作者: Toyoto Sato;K. Ikeda;Haiwen Li;H. Yukawa;M. Morinaga;S. Orimo
• 通讯作者: S. Orimo

Synthesis and dehydrogenation of M(AlH4)2 (M = Mg, Ca)

M(AlH4)2 (M = Mg, Ca) 的合成和脱氢

• DOI: 10.1016/j.jallcom.2007.01.119
• 发表时间: 2007-10-31
• 期刊: Journal of Alloys and Compounds
• 影响因子: 6.2
• 作者: K. Komiya;N. Morisaku;Y. Shinzato;K. Ikeda;S. Orimo;Y. Ohki;K. Tatsumi;H. Yukawa;M. Morinaga
• 通讯作者: M. Morinaga

Enhancing of hydrogen storage properties of perovskite-type MgNiH3 by introducing cobalt dopant (MgCoxNi1−xH3) using first-principle calculations

使用第一原理计算通过引入钴掺杂剂 (MgCoxNi1âxH3) 增强钙钛矿型 MgNiH3 的储氢性能

• DOI: 10.1007/s00339-019-3052-4
• 发表时间: 2019-10-14
• 期刊: Applied Physics A
• 作者: M. Abdellaoui;M. Lakhal;H. Benzidi;M. Garara;A. Benyoussef;A. El kenz;O. Mounkachi;M. Loulidi;H. Ez‐zahraouy
• 通讯作者: H. Ez‐zahraouy

Analysis of hydrogen diffusion coefficient during hydrogen permeation through pure niobium

纯铌氢渗透过程中氢扩散系数分析

• DOI: 10.1016/j.ijhydene.2008.05.062
• 发表时间: 2008-08-01
• 期刊: International Journal of Hydrogen Energy
• 影响因子: 7.2
• 作者: G. Zhang;H. Yukawa;N. Watanabe;Yuki Saito;H. Fukaya;M. Morinaga;T. Nambu;Y. Matsumoto
• 通讯作者: Y. Matsumoto