论文标题
在伽马 - 毛法二烯的硫掺杂上：一种分子动力学和DFT研究
On the sulfur doping of gamma-graphdiyne: A Molecular Dynamics and DFT study
论文作者
论文摘要
最近，一项实验研究开发了一种获得硫掺杂的伽马 - 格拉氏菌的有效方法。这项研究表明，这种新材料可能在锂离子电池中具有有希望的应用，但是对如何将硫原子纳入GraphDiyne网络的完整了解。在这项工作中，我们通过分子动力学和密度功能理论模拟研究了硫掺杂过程。我们的结果表明，掺杂的诱导的伽马 - 格拉法孔孔的扭曲阻止了两个以上的硫原子的掺入。最常见的配置是按照绘图孔孔仅掺入一个硫原子。
Recently, an experimental study developed an efficient way to obtain sulfur-doped gamma-graphdiyne. This study has shown that this new material could have promising applications in lithium-ion batteries, but the complete understanding of how the sulfur atoms are incorporated into the graphdiyne network is still missing. In this work, we have investigated the sulfur doping process through molecular dynamics and density functional theory simulations. Our results suggest that the doped induced distortions of the gamma-graphdiyne pores prevent the incorporation of more than two sulfur atoms. The most common configuration is the incorporation of just one sulfur atom per the graphdiyne pore.
