Laranjeira José A S, Martins Nicolas F, Lopes Lima Kleuton Antunes, Cabral Luis A, Ribeiro Júnior Luiz A, Galvão Douglas S, Sambrano Julio R
Modeling and Molecular Simulation Group, School of Sciences, São Paulo State University (UNESP), Bauru 17033-360, SP, Brazil.
Department of Applied Physics and Center for Computational Engineering and Sciences, State University of Campinas, Campinas 13083-859, SP, Brazil.
ACS Omega. 2025 Aug 6;10(32):36364-36375. doi: 10.1021/acsomega.5c04622. eCollection 2025 Aug 19.
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables the development of sustainable energy solutions in this context. Herein, we propose sodium-decorated TPHE-graphene as a high-performance two-dimensional material for hydrogen storage. Density functional theory calculations and molecular dynamics simulations demonstrate that TPHE-graphene exhibits dynamical, thermal, energetic, and mechanical stability. The monolayer displays metallic behavior and a high Young's modulus of 250.46 N/m. Upon sodium decoration, strong chemisorption occurs with a binding energy of -2.08 eV and minimal tendency for Na atom clustering. Hydrogen adsorption analysis reveals that each Na atom can bind up to five H molecules, resulting in a gravimetric storage capacity of 9.52 wt %. The calculated H adsorption energies range from -0.22 to -0.18 eV, falling within the ideal range for reversible adsorption under ambient conditions. These findings highlight Na-decorated TPHE-graphene as a structurally robust and efficient hydrogen storage material well-suited for future green energy applications.
从化石燃料向可再生能源的转变对于减少全球碳排放和应对气候变化至关重要。在这种背景下，开发用于高效储氢的先进材料有助于可持续能源解决方案的发展。在此，我们提出钠修饰的TPHE-石墨烯作为一种用于储氢的高性能二维材料。密度泛函理论计算和分子动力学模拟表明，TPHE-石墨烯具有动力学、热学、能量和机械稳定性。单层表现出金属行为，杨氏模量高达250.46 N/m。钠修饰后，发生强化学吸附，结合能为-2.08 eV，且钠原子聚集倾向最小。氢吸附分析表明，每个钠原子最多可结合五个氢分子，重量储氢容量为9.52 wt%。计算得到的氢吸附能在-0.22至-0.18 eV范围内，处于环境条件下可逆吸附的理想范围内。这些发现突出了钠修饰的TPHE-石墨烯作为一种结构坚固且高效的储氢材料，非常适合未来的绿色能源应用。
