A planar honeycomb monolayer of siligraphene (SiC₇) could be a prospective medium for clean energy storage due to its light weight, and its remarkable mechanical and unique electronic properties. By employing van der Waals-induced first principles calculations based on density functional theory (DFT), wehave explored the structural, electronic, and hydrogen (H₂) storage characteristicsof SiC₇ sheets decorated with various light metals. The binding energies oflithium (Li), sodium (Na), potassium (K), magnesium (Mg), calcium (Ca),scandium (Sc), and titanium (Ti) dopants on a SiC₇monolayer were studied at various doping concentrations, and found to be strong enough to counteract the metal clustering effect. We further verified the stabilities of the metallized SiC₇sheets at room temperature using ab initio molecular dynamics (MD) simulations.Bader charge analysis revealed that upon adsorption, due to the difference in electronegativity, all the metal adatoms donated a fraction of their electroniccharges to the SiC₇ sheet. Each partially charged metal center on the SiC₇sheets could bind a maximum of 4 to 5 H₂ molecules. A high H₂ gravimetric density was achieved for several dopants at a doping concentration of 12.50%. The H₂binding energies were found to fall within the ideal range of 0.2–0.6 eV. Based on these findings, we propose that metal-doped SiC₇ sheets can operate as efficient H₂ storage media under ambient conditions.

中文翻译：

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金属化硅石墨烯纳米片（SiC 7）作为高容量储氢材料

平面硅单晶硅单层蜂窝（SiC ₇）由于其轻巧的重量，出色的机械性能和独特的电子性能，可能成为清洁能源存储的潜在媒介。通过使用基于密度泛函理论（DFT）的范德华斯诱导的第一性原理计算，我们探索了装饰有各种轻金属的SiC ₇薄板的结构，电子和氢（H ₂）储存特性。SiC ₇上的锂（Li），钠（Na），钾（K），镁（Mg），钙（Ca），scan（Sc）和钛（Ti）掺杂剂的结合能在各种掺杂浓度下对单层进行了研究，发现其强度足以抵消金属的团簇效应。我们使用从头算分子动力学（MD）模拟进一步验证了金属化SiC ₇薄板在室温下的稳定性.Bader电荷分析表明，由于电负性的差异，所有吸附的金属原子在吸附后都会将一部分电子电荷捐赠给SiC ₇薄板。SiC ₇板上的每个部分带电的金属中心最多可结合4至5个H ₂分子。对于几种掺杂剂，在12.50％的掺杂浓度下实现了高的H ₂重量密度。H ₂发现结合能落在0.2–0.6 eV的理想范围内。基于这些发现，我们建议金属掺杂的SiC ₇薄板可以在环境条件下作为有效的H ₂储存介质。