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Author: search.filters.author.Kaewmaraya, ThanayutSubject: search.filters.subject.MXene

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    Unveiling the potential of Mo2C and Mo2CO2MXenes for Na-ion batteries: An ab initio study
    (2026-01-01)
    Khammuang, Satchakorn
    ;
    Kaewmaraya, Thanayut
    ;
    Hussain, Tanveer
    ;
    Kotmool, Komsilp
    This study employs density functional theory (DFT) calculations to investigate the potential of Mo<inf>2</inf>C and Mo<inf>2</inf>CO<inf>2</inf>MXenes as promising anode material candidates for Na-ion batteries under varying biaxial strains. The findings indicate that O-termination significantly enhances the Na adsorption energy compared to bare Mo<inf>2</inf>C, due to a stronger O-Na interaction. Under compressive strain, the diffusion energy barrier decreases while it increases under tensile strain for both forms of Mo<inf>2</inf>C-based MXenes. Ab initio molecular dynamics (AIMD) simulations at 300 K, which verify the thermal stabilities of both calculated MXenes, suggest their maximum theoretical capacities at operational temperatures, calculated to be 131.43 mAh/g for Mo<inf>2</inf>C and 227.21 mAh/g for Mo<inf>2</inf>CO<inf>2</inf>. The open-circuit voltages (OCV) calculated from DFT total energies for the Na loadings retained after AIMD. The OVC is in the optimal range of 0–1.0 V, which helps prevent dendrite formation. The OCV values of 0.47 V for Mo<inf>2</inf>C and 0.65 V for Mo<inf>2</inf>CO<inf>2</inf>highlight their suitability as anodes. These results show that Mo<inf>2</inf>C and Mo<inf>2</inf>CO<inf>2</inf>have low energy barriers, high structural stability, and low OCV values, making them promising candidates for Na-ion battery anodes with properties that can be adjusted through biaxial strain modifications.
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    Strong electron–phonon coupling and predicted high superconducting transition temperature of MXenes revealed in 2H-Mo2N under biaxial stress
    (2024-12-15)
    Kotmool, Komsilp
    ;
    Tsuppayakorn-aek, Prutthipong
    ;
    Bovornratanaraks, Thiti
    ;
    Kaewmaraya, Thanayut
    ;
    Sakdanuphab, Rachsak
    Extensive investigations have been conducted on Mo-based MXenes due to their high superconducting temperatures (T<inf>c</inf>). This work theoretically reports strong electron–phonon coupling (EPC) and high T<inf>c</inf> (≈38 K) of 2H-Mo<inf>2</inf>N under biaxial stress, with excellent mechanical properties. EPC and T<inf>c</inf> are elucidated upon dynamically stable strain range. At 0% strain, EPC constant (λ) and T<inf>c</inf> are 1.32 and 22.7 K, respectively. They are improved when subjected to biaxial stresses. Strong EPC with λ over 2.0 occurs at −4%, −2.5%, and 5% strains, yielding enhanced T<inf>c</inf>. The finding suggests that the energy levels of electronic bands at the Fermi level are enhanced by strain, which enhances EPC. Moreover, the impact of functional groups on superconductivity has been investigated. The λ’s of Mo<inf>2</inf>NH<inf>2</inf> and Mo<inf>2</inf>NO<inf>2</inf> are reduced, and T<inf>c</inf> drops nearly to 20.0 and 0.9 K, respectively. This work provides an example of designing 2D superconductors by tuning atomic recipes and strain-dependent engineering.