計算 + 實驗 + 數據
國家安全
材料從發現、制造到應用的速度提高一倍，成本降低一半
定向設計新材料、發展最佳工藝、大幅度縮短研發時間！
MGI主旨
To provide rational design strategies to guide experimental synthesize.
To predict novel materials with desired properties.
----Shorten trial and error in the laboratory.
產業驅動：材料基因組工程（MGI）計劃的目的及創新核心
清潔能源
人民福祉
未來發展
創新核心
高通量計算
大數據
高可靠性分析
高通量精準實驗
2017-2020年材料基因組工程論文發表
2020年
1.Theoretical formulation of Li3a+bNaXb (X= Halogen) as potential artificial solid electrolyte interphases (ASEI) to protect Li anode. Phys. Chem. Chem. Phys., 2020, 22, 12918-12928
2.Theoretical Identification of Layered MXene Phase NaxTi4C2O4 as Superb Anodes for Rechargeable Sodium-ion Batteries. J. Mater. Chem. A, 2020, 8, 11177-11187.
2019年
1.First principles study for band engineering of KNbO3 with 3d transition metal substitution. RSC Adv., 2019, 9, 7551–7559.
2.Theoretical formulation of Na3AO4X (A=S/Se, X=F/Cl) as Highperformance Solid Electrolytes for All-Solid-State Sodium Batteries. J. Mater. Chem. A, 2019,7, 21985-21996.
3.Theoretical tuning of Ruddlesden–Popper type anti-perovskite phases as superb ion conductors and cathodes for solid sodium ion batteries. J. Mater. Chem. A, 2018, 6, 19843-19852.
4.A theoretical approach to address interfacial problems in all-solid-state lithium ion batteries: tuning materials chemistry for electrolyte and buffer coatings based on Li6PA5Cl halichalcogenides. J. Mater. Chem. A, 2019, 7, 5239-5247
2018年
1.High-capacity cathodes for magnesium lithium chlorine tri-ion batteries through chloride intercalation in layered MoS2: a computational study. J. Mater. Chem. A, 2018, 6, 6830-6839.
2.Molecular-dynamics simulations of binary Pd-Si metal alloys: Glass formation, crystallisation and cluster properties. Journal of Non-Crystalline Solids 2018, 48, 772–786.
3. High-capacity cathodes for magnesium lithium chlorine tri-ion batteries through chloride intercalation in layered MoS2: a computational study. J. Mater. Chem. A, 2018, 6, 6830-6839.
4.Theoretical design of double anti-perovskite Na6SOI2 as super-fast ionic conductor for solid Na+ ion batteries. J. Mater. Chem. A, 2018, 6, 19843-19852.
2017年
1.Simulation of planar Si/Mg2Si/Si p-i-n heterojunction solar cells for high efficiency. Solar Energy 2017 158, 654–662.
2.Theoretical design of solid electrolytes with superb ionic conductivity: alloying effect on Li+ transportation in cubic Li6PA5X chalcogenides. J. Mater. Chem. A, 2017, 5, 21846.
3.From anti-perovskite to double anti-perovskite: tuning lattice chemistry to achieve super-fast Li+ transport in cubic solid lithium halogen–chalcogenides. J. Mater. Chem. A, 2018, 6, 73.