Ultra high-performance and -reliablity design of metal-organic materials for high-density hydrogen storage

2014 Fiscal Year Final Research Report

• Project/Area Number: 23241027
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Environmental technology/Environmental materials
• Research Institution: Tohoku University
• Principal Investigator: KAWAZOE Yoehiyuki 東北大学, 未来科学技術共同研究センター, 名誉教授 (30091672)
• Co-Investigator(Kenkyū-buntansha): MIZUSEKI Hiroshi 韓国科学技術研究院, 主幹研究員 (00271966) ; BELOSLUDOV Rodion 東北大学, 金属材料研究所, 准教授 (10396517) ; SAHARA Ryoji 物質・材料研究機構, 元素戦略材料センター 構造材料ユニット 組織設計グループ, 主幹研究員 (30323075)
• Project Period (FY): 2011-04-01 – 2015-03-31
• Keywords: van der Waals力 / グラフェン / クラスレート水和物 / 時間依存DFT計算 / 有機金属構造体 / 材料探索 / 材料設計 / 第一原理計算

Outline of Final Research Achievements

Concerning the basis of energy problem solving, we have established an absolute strength estimation for van der Waals force, and applied it using ab initio computer simulation to gest-host systems such as hydrogen and other gas molecules included in metal organic frameworks, clathrate hydrates, and so on. The software developed in this study is a general one and applicable to many important systems, overcoming the present level of phenomenology to treat van der Waals force. It is
expected that the proposed various efficient and clean gas storage materials are realized experimentally and in the future commercialized in industries.

Free Research Field

計算材料学