【Chief members】

Liquan Chen        Researcher at the Institute of Physics, Chinese Academy of Sciences

Hong Li                Researcher at the Institute of Physics, Chinese Academy of Sciences

Liumin Suo          Researcher at the Institute of Physics, Chinese Academy of Sciences

Xiqian Yu             Researcher at the Institute of Physics, Chinese Academy of Sciences

Ruijuan Xiao        Associate Researcher at the Institute of Physics, Chinese Academy of Sciences

Lizhen Fan           Professor at the University of Science and Technology Beijing

Yongchang Liu   Associate Researcher at the University of Science and Technology Beijing

【Research Background】

Among the various studies on battery materials, the “material genome” approach adopts the idea of carrying out simultaneous research on tens of thousands of samples by utilizing automation technology and calculation software to conduct the common experimental steps and calculation processes of each system, thereby realizing material exploration with a high throughput. On this basis, materials with one or more physical properties reaching a certain standard can be rapidly identified, laying the foundation for the design and optimization of various materials. In addition, this approach can provide evidence to help understand the correlation between the structure and physical properties of a material. By replacing the traditional “trial and error” method, the introduction of the “material genome” approach accelerates the research processes including the calculation, preparation, and characterization procedures for battery materials, offering a new model for research and development into battery technologies.

【Research Objectives】

The team aims to establish an efficient and accurate research and development model for the material genome approach, and to promote this novel research tool to play an important role in the discovery and rapid application of new materials. In addition, by creating an integrated high-throughput experiment and calculation model in the energy material field, the team plans to construct a big data analytics system that enables the effective utilization of emerging energy materials as well as the research and development of new battery devices. It also provides references for research and development in applying the material genome approach to other types of materials.

【Main Research Areas】

1. High-throughput calculations and development of new materials based on the material genome approach.

2. High-throughput testing and characterization based on the material genome approach.

3. Development of high-throughput preparation and characterization techniques for polymer/inorganic composite solid electrolytes.

4. Development of solid-state lithium battery based on the material genome approach.

【Significant Research Progress】

1. Development of a novel organic/inorganic composite solid-state electrolyte and preparation of a solid-state lithium battery

The team has introduced the idea of constructing an organic/inorganic composite solid electrolyte using dual three-dimensional conductive networks, that is, utilizing an inorganic solid electrolyte as a rigid conductive frame, and a polymer electrolyte as a flexible carrier. By combining ion percolation with the synergistic effect, a new lithium-ion conductive material with dual three-dimensional conductive networks is created (Fig. a). Not only can an inorganic single ion conductor transport the lithium ions on its own, it can reduce the crystallinity of the polymer while enhancing its segment motion, thereby increasing the ionic conductivity of the composite solid-state electrolyte. This composite solid-state electrolyte has exhibited strong mechanical properties, electrochemical stability, and the ability to inhibit the growth of lithium dendrites, significantly improving battery safety. Relevant results have been published in journals such as Nano Letters, Nano Energy, and Advanced Energy Materials. In addition, the results have been applied using a cooperative enterprise (Qingtao Pty Ltd.) to prepare high-safety and high-energy-density solid-state lithium batteries with an energy density of 419 Wh/kg (Fig. b).

2. Research on a high-throughput calculation method based on the material genome approach

The team has established a high-throughput process suitable for the research and development of high-ionic-conductivity materials. Through this process, the initial screening is completed by estimating the transport barrier of lithium ions based on a low-precision bond valence, followed by fine screening using high-precision DFT to calculate the barrier and energy gap. Finally, the performance of the material is optimized by doping and replacement, and a matching electrode material is selected. This high-throughput calculation method has thus far successfully screened multiple lithium-rich positive electrode coating materials, such as Li₂SiO₃ and Li₂SnO₃, as well as solid electrolytes such as Li-P-S. In addition, high-throughput characterization techniques of different scales have been developed. For example, by substantially improving the testing efficiency of the X-ray diffractometer through an upgrade of the autosampler and introducing a rotating sample platform, high-throughput characterization techniques under X-ray spectroscopy of various energies have been developed, and an X-ray image and big data analysis system has been established. Relevant results have been published in recognized journals such as Nature Energy, and have been utilized by Liyang Tianmuhu Research Institute, Research Institute of Physics, and Beijing Huairou Clean Energy Material Testing, Diagnose, Research, and Development Platform.