Energy Expression of the Chemical Bond between Atoms in Metal Compounds and Its Application to Quantum Design of Hydrogen Storage Compounds

2015 Fiscal Year Final Research Report

• Project/Area Number: 25420695
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Toyota Physical and Chemical Research Institute
• Principal Investigator: Morinaga Masahiko 公益財団法人豊田理化学研究所, その他部局等, フェロー (50126950)
• Co-Investigator(Kenkyū-buntansha): Shigeharu Kamado 長岡技術科学大学, 工学研究科, 教授 (30152846) ; Hiroshi Yukawa 名古屋大学, 工学研究科, 助教 (50293676) ; Masahito Yoshino 名古屋大学, 工学研究科, 助教 (10397466)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 原子化エネルギー / 水素貯蔵材料 / 金属化合物 / 化学結合 / 量子材料設計

Outline of Final Research Achievements

Atomization energy approach is developed for treating consistently the chemical bond between atoms in a variety of 3d transition metal compounds, MmXn, such as borides, carbides, nitrides, oxides, fluorides and sulfides. The atomization energies of metal element (M) and non-metal element (X) are the energies gained or lost by forming MmXn. An atomization energy diagram is first made for the 3d transition metal compounds. The atomization energies correlate with the M composition, interatomic distances and overall density as well. This energetic approach leads to the better understanding of the role of non-metal elements, X (=B, C, N, O, F and S) as well as metal elements, M (=Ti, Cr, Fe) in the compound formation.
A new platform for quantum materials design is then constructed on the solid ground of the atomization energy, focusing mainly on non-metal elements. It is applied practically to the design of hydrogen storage magnesium compounds containing non-metal elements.

Free Research Field

工学