Search for New Next Generation Cathode Materials for Magnesium Secondary Batteries using First-Principle Calculation

2023 Fiscal Year Final Research Report

• Project/Area Number: 20K15382
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 36020:Energy-related chemistry
• Research Institution: Tokyo University of Science
• Principal Investigator: Ishibashi Chiaki 東京理科大学, 創域理工学部先端化学科, 助教 (80801993)
• Project Period (FY): 2020-04-01 – 2024-03-31
• Keywords: マグネシウム二次電池 / 正極材料 / 第一原理計算

Outline of Final Research Achievements

This study focuses on magnesium secondary battery cathode materials as new battery materials comparable to lithium-ion batteries, and material design was performed using first-principles calculations. In this study, our group has actually synthesized the material and conducted electrochemical tests. However, the stable local structure of the material has not been clarified so far because of its complex composition including other transition metals. Therefore, we obtained stable local structures using first-principles calculations based on the results of crystal structure analysis using quantum beams, and clarified the effects of various transition metals on the diffusion of Mg. In particular, we predicted that the solid solution material MgCo2-xMnxO4-Mg(Mg0.5V1.5Nix)O4 exhibits high cycle characteristics with little structural change with charge-discharge.

Free Research Field

電気化学

Academic Significance and Societal Importance of the Research Achievements

本研究における最大のオリジナリティーは、静的な理論計算による新規マグネシウム二次電池正極材料の設計を行い、充放電過程における詳細なMgイオンの伝導経路メカニズムおよびイオン挿入量を解明する点である。特に、最先端のPDF解析や結晶構造解析を駆使した局所構造の解析も行うことで、リアリティーのある材料設計が可能である。理論計算で設計した新規材料を実際に合成し電池特性の測定を行い、そのデータを更に理論計算に還元し、置換種の再検討を行うことで、より電池特性が向上する系の設計を行う研究サイクルを形成でき、高い機能を備えた新規のマグネシウム二次電池正極材料を効率よく行うことができるという大きな意義をもつ。