Computational tools+Experimental tools+Digital Data

National Security

Theoretical design new materials、 exploring optimum technologies、shorten trial and error in the laboratory！

MGI

To provide rational design strategies to guide experimental synthesize.

To predict novel materials with desired properties.

----Shorten trial and error in the laboratory.

Industry driven: Materials Genome Initiative (MGI) is an innovation for materials. 

Clean Energy

  Human Welfare

      Next     Generation

CORE

High Throughput

 Simulations

Abundant Data

  Reliable Analysises

      Precise Experiments

Published papers on materials genome engineering

13.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

12.Theoretical Identification of Layered MXene Phase NaxTi4C2O4 as Superb Anodes for Rechargeable Sodium-ion Batteries. J. Mater. Chem. A, 2020, 8, 11177-11187.

11.First principles study for band engineering of KNbO3 with 3d transition metal substitution. RSC Adv., 2019, 9, 7551–7559.

10.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.

9.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.

8.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

7.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.

6.Molecular-dynamics simulations of binary Pd-Si metal alloys: Glass formation, crystallisation and cluster properties. Journal of Non-Crystalline Solids 2018, 48, 772–786.

5. 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.

3.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.

1.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.

Materials Genome Engineering