DataVXThe Journal of Physical Chemistry LettersPaper
journal article·2026-03-19

Dynamic Study of Superionic Sodium-Ion Transport in Amorphous Sodium-Tantalum-Oxychloride Electrolytes

Peng Zhang, Zhuyang Chen, Juncao Bian, Lanlan Qin, Bei Deng, Yiguo Xu

The Journal of Physical Chemistry Letters· Volume 17· Issue 11
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Source abstract

Abstract

Amorphous solid electrolytes offer promising solutions for safe, high-performance sodium-ion batteries, thanks to their isotropic ion transport and mechanical flexibility. Here we use ab initio molecular dynamics (AIMD) to investigate the Na-ion superionic transport behavior in amorphous sodium-tantalum-oxyhalide electrolytes, focusing on the relationship between local structure and ionic conductivity. Our simulations of the optimized NaTaOCl 4 yielded a high room-temperature ionic conductivity of 21.75 mS·cm –1, which is higher than the experimental benchmarks by approximately four times. We identify a dual-anion synergistic mechanism: nonbridging oxygen acts as a stable hopping site, and Cl-ion vibrations facilitate rapid Na + migration. The AIMD simulations predict an activation energy of 0.15 eV for the Na-ion, which is half that of crystalline counterparts, and reveal that deviations in effective nonbridging oxygen content raise diffusion barriers. These findings clarify the role of oxychloride chemistry in enhancing ion mobility and provide rational design principles for next-generation oxychloride solid electrolytes.
Source: openalex_inverted_index · Quality: baseline

Research context

Energy storage

OpenAlex topics: Advanced Battery Materials and Technologies · Thermal Expansion and Ionic Conductivity · Thermodynamic and Structural Properties of Metals and Alloys

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Institute of Major Scientific Facilities for New Materials & Guangdong Provincial Key Laboratory of Sustainable Biomimetic Materials and Green Energy

Southern University of Science and Technology

Shenzhen Longgang District Key Laboratory of Power Battery Materials and Devices & Guangdong Provincial Key Laboratory of Renewable Energy Storage Materials, Faculty of Materials Science

Shenzhen MSU-BIT University

College of Petrochemical Engineering

Lanzhou University of Technology

Department of Physics, College of Science

Shantou University

Funding

National Natural Science Foundation of China · Guangdong Provincial Key Laboratory of Renewable Energy Storage Materials · Shenzhen Fundamental Research Funding · Guangdong Provincial Key Laboratory of Sustainable Biomimetic Materials and Green Energy · Shenzhen Longgang District Key Laboratory of Power Battery Materials and Devices

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