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Unveiling the potential of Mo2C and Mo2CO2MXenes for Na-ion batteries: An ab initio study
(2026-01-01)
Khammuang, Satchakorn
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Kaewmaraya, Thanayut
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Hussain, Tanveer
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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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The Study of the Effect of Multilayer MXene Incorporation on the Properties of Polyacrylate Composites Fabricated by Stereolithography
(2026-01-01)
Anurakparadorn, Kanat
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Sukpimai, Kamtorn
This study explores the incorporation of multilayer Ti3C2Tx MXene into a polyacrylate-based photocurable resin for stereolithography (SLA). Composites with 3–10 wt% MXene were fabricated and characterized for microstructure, electrical, mechanical, and dimensional accuracy. SEM and XRD confirmed successful MXene formation with partial agglomeration. Electrical conductivity improved up to 8 wt% loading but declined at 10 wt% due to filler aggregation. Mechanical testing showed reduced strength and stiffness but increased ductility with higher MXene content. Optical microscopy revealed high printing resolution, with ~3% error at the top surfaces and ~13% at the bottom. These results demonstrate the feasibility of SLA-printed MXene composites while highlighting the need for optimized dispersion to balance performance.
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Renewable and sustainable green energy generation using Bi-functional TMOs decorated layered carbon nitride anchored on MXene for oxygen evolution reactions and urea oxidation reaction performance
(2025-12-01)
Vasu, Dhanapal
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Vittayakorn, Naratip
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Chang, Shih Hsien
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Lin, Kai Hsuan
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Chiu, Te Wei
This article presents a comprehensive evaluation of a novel V<inf>2</inf>O<inf>5</inf>–graphitic carbon nitride (gCN)/MXene (Ti<inf>3</inf>C<inf>2</inf>Tx) composite (VGM) electrocatalyst, designed to enhance the oxygen evolution reaction (OER) and urea oxidation reaction (UOR). The VGM material was synthesized through a combination of hydrofluoric acid (HF) etching and thermal polymerization, offering a new approach for integrating transition metal oxides with 2D materials. Structural and surface analyses confirmed the successful formation of the hybrid catalyst with well-defined morphology and composition. Electrochemical studies revealed an impressively low overpotential of 151 mV and a Tafel slope of 95 mV/dec for OER, indicating excellent catalytic efficiency. The hybrid structure synergistically combines the high redox activity of V<inf>2</inf>O<inf>5</inf>, the large surface area of gCN, and the conductivity of MXene, leading to superior electrochemical performance. Additionally, the catalyst effectively drives the UOR, enabling simultaneous hydrogen generation and urea-rich wastewater remediation. This work introduces a cost-effective and multifunctional electrocatalyst design strategy, offering both energy and environmental benefits.
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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
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Tsuppayakorn-aek, Prutthipong
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Bovornratanaraks, Thiti
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Kaewmaraya, Thanayut
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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.

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