Computational Study on Surface-Dependent Electrochemical Behaviors of Mo-based MXenes for Metal-ion Batteries
ORAL
Abstract
Two-dimensional transition metal carbides and nitrides (MXenes) have been worldwidely explored as promising candidates for energy storage applications due to their high electrical conductivity, surface tunability, and ion-accessible layered structures. In particular, Mo-based MXenes exhibit strong electrochemical activity and structural flexibility, making them attractive for use in rechargeable batteries.
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of surface-functionalized Mo-based MXenes, focusing on representative carbide and nitride structures. Our work demonstrates key properties such as metal ion adsorption, charge transfer, and surface interactions, and further explores how various surface functional groups (–O, –OH, F) affect ion binding and charge redistribution at the MXene interface for metal-ion battery applications.
These findings highlight the role of both X-site chemistry and surface functionalization in tailoring the performance of MXenes as electrode materials. This work provides theoretical guidance for the rational design of Mo-based MXenes and expands the understanding of their ion storage potential in advanced battery systems.
Acknowledgement: This work was supported by the National Research Foundation of Korea (NRF-2021R1A2C1008272).
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of surface-functionalized Mo-based MXenes, focusing on representative carbide and nitride structures. Our work demonstrates key properties such as metal ion adsorption, charge transfer, and surface interactions, and further explores how various surface functional groups (–O, –OH, F) affect ion binding and charge redistribution at the MXene interface for metal-ion battery applications.
These findings highlight the role of both X-site chemistry and surface functionalization in tailoring the performance of MXenes as electrode materials. This work provides theoretical guidance for the rational design of Mo-based MXenes and expands the understanding of their ion storage potential in advanced battery systems.
Acknowledgement: This work was supported by the National Research Foundation of Korea (NRF-2021R1A2C1008272).
*This work was supported by the National Research Foundation of Korea (NRF-2021R1A2C1008272).
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Presenters
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Seunghyun Song
- Gachon University