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Updated: Aug 6, 2026

Fabrication of Ti3C2 MXene Microelectrode Arrays for In Vivo Neural Recording
Published on: February 12, 2020
Surface Hydrophilicity Governs the Potential of Zero Charge and Capacitive Performance of MXenes
Di Zhao1, Mengqing Hu1, Mingli Li1
1School of Environment and Science, Griffith University, Gold Coast Campus, Southport4222, Australia.
Abstract:
Interfacial properties at the electrode/electrolyte boundary dictate electrochemical energy storage efficiency. We employ grand-canonical DFT and hybrid solvation models to investigate the Ti3C2-based MXene/water interface, demonstrating that termination-dependent MXene-water interactions govern the potential of zero charge (PZC) and double-layer capacitance (Cdl). Oxygen (-O) terminations form a more hydrophilic, directional, and strongly coupled MXene-water interfacial structure, resulting in a high PZC of 1.03 ± 0.15 V vs SHE and an enhanced solvent-mediated capacitance response near the PZC due to potential-induced water reorientation. Conversely, fluorine (-F) terminations induce comparatively weaker and more field-sensitive MXene-water interactions, resulting in a lower PZC of 0.01 ± 0.00 V vs SHE and a more conventional capacitive response. The termination-dependent PZC trend is close to the work-function-based Vasenin relationship, identifying electronic structure and interfacial water organization as coupled descriptors. These insights provide a predictive molecular roadmap for tailoring MXene surface chemistry, directly advancing the development of high-performance double-layer supercapacitors and related capacitive energy storage systems.
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