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Copyright?2018 鄭州新世紀材料基因組工程研究院  豫ICP備18030750號-1                                                                                                                                網站建設:中企動力  鄭州

 

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科學研究
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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.

 

 

 

 

 

 

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