A Density Functional Theory Study on a Double-Metal MXene as a High Capacity Anode Material for Alkali-Ion Batteries

سال انتشار: 1400
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 171

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شناسه ملی سند علمی:

LBC01_072

تاریخ نمایه سازی: 6 مهر 1401

چکیده مقاله:

The design and synthesis of materials as electrodes in metal-ion batteries that can increase battery capacity is one of the main concerns of scientists in the field of energy. MXenes are a large family of two-dimensional metal carbides or carbonitrides. Due to their unique properties, such as high electrical conductivity, high mechanical strength, high specific surface area, and capability of storing ions at their surfaces, they are one of the main groups of materials for use in metal-ion batteries. Creating or modifying functional groups at the surface of MXenes has a significant effect on the battery capacity. Employing density functional theory (DFT) simulations, we chose a two-dimensional MXene, TiNbCS۲, and investigated the effect of sulfur functional groups on the open-circuit voltage and capacity of lithium-, sodium-, and potassium-ion batteries. Adequate adsorption energy, low open-circuit voltage, and low ion diffusion energy barrier in MXene indicate that TiNbCS۲ can be utilized as an anode material in metal-ion batteries. We obtained theoretical capacities of ۲۴۷ mAhg-۱ for lithium-ion, ۳۰۸ mAhg-۱ for potassium-ion, and ۴۹۴ mAhg-۱ for sodium-ion batteries. The calculated capacity for a sodium-ion battery is greater than that of many sodium-ion batteries made from the other types of MXenes. Based on our findings, TiNbCS۲ is recommended as an excellent anode material in a sodium-ion battery.

نویسندگان

Sara Bagheri

School of Metallurgy and Materials Engineering, Iran University of Science and Technology, ۱۶۳-۱۶۷۶۵,Tehran, Iran

Seyed Mojtaba Rezaei Sani

Department of Physics, North Tehran Branch, Islamic Azad University, Tehran ۱۶۵۱۱۵۳۳۱۱, Iran.School of Nano Science, Institute for Research in Fundamental Science (IPM), Tehran ۱۹۳۹۵-۵۵۳۱, Iran

Hajar Ghanbari

School of Metallurgy and Materials Engineering, Iran University of Science and Technology, ۱۶۳-۱۶۷۶۵,Tehran, Iran