轻碱金属功能化二维C5N单层用于增强储氢性能
Light alkali metal functionalized two-dimensional C5N monolayers for enhanced hydrogen storage
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中文总结 AI 辅助
该研究通过DFT方法发现，Li、Na、K功能化的二维C5N单层可稳定负载6个金属原子，能吸附48个H2分子，储氢容量达9.42 wt%等，是有潜力的可逆储氢材料。
中文摘要 AI 辅助
本工作采用密度泛函理论（DFT）对经锂（Li）、钠（Na）、钾（K）功能化的二维（2D）C5N单层开展储氢研究。原始C5N对H2的吸附作用较弱，而碱金属功能化可显著提升其储氢能力。C5N单层可稳定负载最多6个金属掺杂原子，其结合能强于对应金属的内聚能，表明能抵抗金属团聚。从头算分子动力学模拟进一步证实，功能化体系在300 K下具有热稳定性。金属掺杂原子向C5N的电荷转移增强了极化作用，进而强化了H2吸附。每个掺杂原子可吸附最多8个H2分子，因此每个晶胞最多可吸附48个H2分子，对应锂、钠、钾功能化C5N的 gravimetric 储氢容量分别为9.42 wt%、8.61 wt%和7.93 wt%。H2的平均吸附能为-0.16至-0.17 eV/H2，表明存在适于可逆储氢的中等强度相互作用。热力学分析进一步证明，在实际操作条件下H2的吸附/脱附过程有利，而脱附温度、恢复时间和体积分析均支持这些体系的潜在可逆性和储氢性能。总体而言，碱金属功能化C5N是一种极具潜力的二维高效可逆储氢材料。
英文摘要
This work presents a density functional theory (DFT) investigation of a two-dimensional (2D) C5N monolayer functionalized with Li, Na, and K for hydrogen storage. Pristine C5N exhibits weak H2 adsorption, while alkali-metal functionalization significantly enhances its storage capability. The C5N monolayer can stably accommodate up to six metal dopants, with binding energies stronger than the corresponding cohesive energies, indicating resistance to metal aggregation. Ab initio molecular dynamics simulations further confirm the thermal stability of the functionalized systems at 300 K. Charge transfer from the metal dopants to C5N enhances polarization and strengthens H2 adsorption. Each dopant can adsorb up to eight H2 molecules, yielding a maximum of 48 H2 molecules per unit cell and gravimetric storage capacities of 9.42, 8.61, and 7.93 wt% for Li-, Na-, and K-functionalized C5N, respectively. The average H2 adsorption energies of -0.16 to -0.17 eV/H2 indicate moderate interactions suitable for reversible storage. Thermodynamic analysis further demonstrates favourable H2 adsorption/desorption under practical operating conditions, while desorption-temperature, recovery-time, and volumetric analyses support the potential reversibility and storage performance of these systems. Overall, alkali-metal-functionalized C5N emerges as a promising 2D material for efficient and reversible H2 storage.
发表机构
- University of New England（新英格兰大学）
- University of Canberra（堪培拉大学）
- University of Sydney（悉尼大学）
机构由 AI 辅助整理，请以论文原文为准。
