亚纳米MoS丝在实际环境中的稳定性
Stability of subnanometer MoS wires under realistic environment
摘要：
我们采用第一性原理密度泛函理论计算了氢和氧在亚纳米二硫化钼纳米线上的吸附和扩散。纳米线对氢的吸附是稳健的。另一方面，与氧的相互作用表明，纳米线可以氧化一个小的障碍。我们的研究结果打开了道路，了解在现实环境下的行为的二硫化钼纳米线。
英文摘要：
We carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption and diffusion on subnanometer MoS nanowires. The nanowires are robust against adsorption of hydrogen. On the other hand, interaction with oxygen shows that the nanowires can oxidize with a small barrier. Our results open the path for understanding the behavior of MoS nanowires under realistic environment.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
