Dataset of N-Mx-Co catalyst for enhanced MgH2 hydrogen storage performance

Description

This dataset supports the original research article "Electronic Structure Regulation of N-Doped MXene-Co Catalyst: Optimizing Co-H Bonding to Synergistically Catalyze Hydrogen Storage of MgH2". It systematically records comprehensive raw and analyzed data of the N-Mx-Co catalyst, including catalyst synthesis and characterization, MgH2 composite hydrogen storage performance testing, catalytic mechanism characterization, and first-principles density functional theory (DFT) calculations.

Steps to reproduce

All operations involving air-sensitive samples are carried out under a high-purity inert atmosphere,first, Ti₃C₂Tₓ-Co composite is prepared via molten salt etching with Ti₃AlC₂ MAX phase and cobalt salt as raw materials, N-doped Ti₃C₂Tₓ-Co catalyst is obtained through high-temperature thermal treatment with urea as the nitrogen source, and Co-free Ti₃C₂Tₓ MXene is prepared as the control sample via etching and purification; then the as-prepared catalyst samples are mixed with MgH₂ powder at the set mass ratio, homogeneous composite samples are prepared via high-energy ball milling under inert atmosphere, and pure milled MgH₂ is set as the blank control; subsequently, the phase composition, elemental chemical state, surface morphology and microscopic structure of all catalyst and MgH₂ composite samples (including those at different de/hydrogenation reaction stages) are characterized, and the temperature-programmed desorption behavior, isothermal de/hydrogenation kinetics, cycle stability and thermodynamic properties of all MgH₂ composite samples are tested under the set temperature and pressure conditions; meanwhile, the crystal structure model of the MXene-based catalytic interface is constructed, geometric optimization is performed, and the reaction energy barrier of hydrogen dissociation and diffusion as well as the electronic structure of the systems are calculated via first-principles theoretical calculation.

Institutions

• Chongqing University

  Chongqing, Chongqing

Categories

Funders

• the Science and Technology Innovation Key R&D Program of Chongqing

  Grant ID: CSTB2025TIAD-STX0011

Licence