计算 + 实验 + 数据

 

国家安全

材料从发现、制造到应用的速度提高一倍，成本降低一半

 

定向设计新材料、发展最佳工艺、大幅度缩短研发时间！

 

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.

产业驱动：材料基因组工程（MGI）计划的目的及创新核心

 

清洁能源

人民福祉

未来发展

创新核心

高通量计算

大数据

高可靠性分析

高通量精准实验

2017-2020年材料基因组工程论文发表

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.