Two-dimensional vanadium carbide for simultaneously tailoring the hydrogen sorption thermodynamics and kinetics of magnesium hydride


Magnesium hydride (MgH2) is a potential material for solid-state hydrogen storage. However, the thermodynamic and kinetic properties are far from practical application in the current stage. In this work, two-dimensional vanadium carbide (V2C) MXene with layer thickness of 50−100 nm was fist synthesized by selectively HF-etching the Al layers from V2AlC MAX phase and then introduced into MgH2 to improve the hydrogen sorption performances of MgH2. The onset hydrogen desorption temperature of MgH2 with V2C addition is significantly reduced from 318 °C for pure MgH2 to 190 °C, with a 128 °C reduction of the onset temperature. The MgH2+ 10 wt% V2C composite can release 6.4 wt% of H2 within 10 min at 300 °C and does not loss any capacity for up to 10 cycles. The activation energy for the hydrogen desorption reaction of MgH2 with V2C addition was calculated to be 112 kJ mol−1 H2 by Arrhenius's equation and 87.6 kJ mol−1 H2 by Kissinger's equation. The hydrogen desorption reaction enthalpy of MgH2 + 10 wt% V2C was estimated by van't Hoff equation to be 73.6 kJ mol−1 H2, which is slightly lower than that of the pure MgH2 (77.9 kJ mol−1 H2). Microstructure studies by XPS, TEM, and SEM showed that V2C acts as an efficient catalyst for the hydrogen desorption reaction of MgH2. The first-principles density functional theory (DFT) calculations demonstrated that the bond length of Mg−H can be reduced from 1.71 Å for pure MgH2 to 2.14 Å for MgH2 with V2C addition, which contributes to the destabilization of MgH2. This work provides a method to significantly and simultaneously tailor the hydrogen sorption thermodynamics and kinetics of MgH2 by two-dimensional MXene materials.

Funding source: National Natural Science Foundation of China (No. 52001079), Education Department of Guangxi Zhuang Autonomous Region (No. 2019KY0021), and the Natural Science Foundation of Guangxi Province (2019GXNSFBA185004, 2018GXNSFAA281308, 2019GXNSFAA245050).
Keywords: Catalyst; DFT; MgH2; Storage; V2C

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