Inverse MaterialsDesign
We are looking for postdocs/research assistants to join the project. Applicants are encouraged to apply by sending materials to Dr. Oleksandr I. Malyi (email: oleksandr.malyi@ensemble3.eu).
Keytech Project

Key Preparation Technology for Hard Carbon-Based Composited Anode and Its Application in Sodium-ion Battery

Aim and Objective

This project aims to address the issues of limited capacity and high temperature in conventional hard carbon material preparation via inverse materials design and its experimental realization. Specifically, the goal is to develop a low-temperature macro-preparation technology for hard carbon, optimize its design, and create a new flame-retardant electrolyte for Na-ion batteries.

This will lead to a high-performance hard carbon-based sodium-ion battery system, contributing to sustainable large-scale energy storage solutions. The project combines the expertise of Polish and Chinese researchers to optimize hard carbon-based microstructure, study the intrinsic relationship between thermodynamic behavior and safety performance, and develop a low-cost, high-performance hard carbon anode material and soft pack sodium-ion battery.

Project Timeline Proposal

Specific Objectives

✓
High-throughput screening of metal-based catalysts to lower hard carbon graphitization potential and achieve microstructure modulation and low-temperature macro-preparation.
✓
Improve sodium storage capacity of hard carbon through heterogeneous atom doping and in situ composite hybridization, optimizing electrochemical performance.
✓
Modify electrolytes at a molecular scale to enhance stability, voltage window, ionic conductivity, and mechanical strength, ensuring stable operation of high safety and high-performance sodium-ion batteries.
✓
Design and prepare low-temperature hard carbon composite negative electrodes, construct high-specific energy soft pack batteries, and assess the connection between thermodynamic changes and battery safety and cycling stability.

Principal Investigators

Dr. Oleksandr I. Malyi

Dr. Oleksandr I. Malyi

Polish Principal Investigator
Dr. Malyi obtained his B.S. and master's degrees in Physics from Cherkasy National University in Ukraine. He graduated from Nanyang Technological University (NTU, Singapore) with a Ph.D. in 2013, developing a fundamental understanding of anode materials for solid oxide fuel cells under the guidance of Prof. Chen Zhong. Following his Ph.D., he was a postdoc/researcher/research associate in Singapore (Prof. Xiaodong Chen’s group and Prof. Sergei Manzhos’s group), Norway (Prof. Clas Persson’s group), and the USA (Prof. Alex Zunger’s group). He established the Inverse Materials Design group in 2022 at the Ensemble3 Center of Excellence, Poland. Since then, the group has extended beyond Poland.

So far, he has published more than 105 scientific articles in solid-state physics, including Chem. Rev., Mat. Today, Matter, App. Phys. Rev., Phys. Rev. Lett., Sci. Adv., Adv. Mater., Angew. Chem., Adv. Energy Mater., Small, etc., cited over 4600 times, H-index=36.
Prof. Yuxin Tang

Prof. Yuxin Tang

Chinese Principal Investigator
Dr. Tang, a national high-level overseas young talent, is a professor at the College of Chemical Engineering in Fuzhou University, and he is a member of Prof. Bao Xiaojun's research team. He obtained his B.S. degree in applied chemistry and M.S. degree in materials science at the Nanjing University of Aeronautics and Astronautics in 2006 and 2009, respectively, under the guidance of Prof. Tao Jie. He graduated from Nanyang Technological University (NTU, Singapore) with a Ph.D. in Materials Science (2013), developing functional materials for environmental protection under the guidance of Prof. Dong Zhili and Prof. Chen Zhong. After that, he joined Prof. Chen Xiaodong's group as a postdoctoral fellow at the NTU, working on advanced functional materials for energy conversion and storage applications. In 2018, he joined the Institute of Applied Physics and Materials Engineering (IAPME) at the University of Macau as an Assistant Professor.

So far, he has published more than 110 scientific articles in the field of materials chemistry, including Sci. Adv., JACS, EES, Nat. Commun., Adv. Mater., Angew. Chem., Chem. Soc. Rev., Adv. Energy Mater., Adv. Funct. Mater., Small, etc., cited over 10000 times, H index=55, authorized 1 US patent and 1 Singapore patent, 5 US patent applications (including 3 patent assignments).

Project Publications

Publications and manuscripts from the Inverse Materials Design group supported by the KEYTECH project.

Published papers

  1. Mechanism-Guided Inverse Electrolyte Design for Advanced Metal-Ion Batteries

    H. Du, Y. Chen, Y. Tang*, O. I. Malyi*

    Advanced Functional Materials, 2026

  2. Interchain bottlenecks and helical-channel pathways as the origin of low Li⁺ conductivity in crystalline PEO

    H. Du, H. Gong, I. Radchenko, Y. Tang*, O. I. Malyi*

    Physical Chemistry Chemical Physics, 2026

  4. Lattice reconstruction strategy for fast-charging plateau-type hard carbon anodes in ultra-long-life sodium-ion batteries

    F. Wang, L. Chen, F. Li, Y. Zheng, J. Wei, C. Diao, I. Radchenko, J. Shi, L. Li, J. Wang, Z. Bai, Y. Zhang, O. I. Malyi*, X. Chen, Y. Tang*

    Energy & Environmental Science, 2026, 19, 3640–3652

  5. Lewis-acid fluorides: unlocking high-performance solid-state polymer electrolytes

    Y. Fan, O. I. Malyi*, Y. Tang*

    Science China Materials, 2026, 69, 2704–2709

  6. Breaking diffusion limit in ester-flame-proof Na-ion electrolytes through solvent coordination chemistry

    J. Li, J. Long, H. Du, J. Wang, W. Zhao, H. Gong, W. Zou, F. Wang, J. Shi, Y. Zhang*, Z. Bai, O. I. Malyi*, Y. Tang*

    Angewandte Chemie International Edition, 2025, 64, e202512950

  7. Pushing slope- to plateau-type behavior in hard carbon for sodium-ion batteries via local structure rearrangement

    F. Wang, L. Chen, J. Wei, C. Diao, F. Li, C. Du, Z. Bai, Y. Zhang, O. I. Malyi*, X. Chen, Y. Tang*, X. Bao*

    Energy & Environmental Science, 2025, 18, 4312–4323

Accepted manuscripts

  1. Transferability of foundation MACE models to amorphous chemistry: where they work and where they fail

    O. I. Malyi*, A. F. Usuga

    Journal of Non-Crystalline Solids, accepted (*corresponding author)

Submitted manuscripts

  1. Density-dependent structural role of oxygen in disordered carbon revealed by machine-learned molecular dynamics

    O. I. Malyi*

    Journal of Physical Chemistry Letters, submitted; in appeal (*corresponding author)

  2. Hydrogen-Bond-Initiated Dual Na+/Halogen Coordination-regulated Carbonization Enabling Advanced Hard Carbon Anode for Sodium-Ion Batteries

    Z. Jiang, J. Fan, L. Li, J. Yang, Y. Zhang, J. Zhang, T. Zhong, H. Ke, H. Wang, F. Wang, O. I. Malyi, Y. Tang, X. Bao

    Engineering, submitted

  3. Anion-Regulated Ionic Liquid Gel Electrolyte with Enhanced Li⁺ Transport for High-Performance Lithium Metal Batteries

    W. Zou, L. Li, Z. Ren, Z. Bai*, M. Qiu, T. Zhong, Y. Zhang, Y. Fan, O. I. Malyi*, Y. Tang*

    Science China Materials, submitted (*corresponding authors)

Research software

IMDgroup-gorun — VASP and ATAT job-submission workflows for Slurm.

Conferences

  • I. Radchenko, Role of crystalline domains of hard carbon in Li/Na storage, Empa, Switzerland, Aug. 29, 2025, invited talk.
  • I. Radchenko, O. Malyi “Role of crystalline domains of hard carbon in Li/Na storage”, Psi-k 2025, 25-28 Aug. 2025. Ecublens, Switzerland. Poster presentation.

Project Overview

Project Call
3rd Polish-Chinese Bilateral
Funding (Poland)
2,338,125 PLN
Total: ~1.1M Euro
Duration
07.2024 – 06.2027
WPC3/2022/50/KEYTECH/2024
Partner
Zoolnasm