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成果報告書詳細
管理番号20190000000558
タイトル*2018年度中間年報 先進・革新蓄電池材料評価技術開発(第2期)(国立大学法人兵庫教育大学)
公開日2019/6/11
報告書年度2018 - 2018
委託先名国立大学法人兵庫教育大学
プロジェクト番号P18003
部署名次世代電池・水素部
和文要約
英文要約Title: Development of Fundamental technologies for All Solid State Battery applied to Electric Vehicles (FY2018 - FY2020) FY2018 Annual Report

Construct a periodic table map of sulfides classifying reaction with the water molecule

Electronic state of the unit model clusters of various sulfides and the clusters with a water molecule were calculated by the DV-Xα cluster method, which is one of the first principle molecular orbital calculation methods.
The elements from atomic number 3 to 85 were used in the clusters coordinated four sulfide ions. As a result, it was found that the chemical bonding of the clusters of Sn and Sb had characteristic bonding with water molecules. It was also revealed that several elements were showing the similar changes in bonding state to Sn and Sb clusters. From these results, a periodic table map which classifies reaction with the water molecule was constructed.
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