Wang Yonghu, Lei Shuangying, Gao Ran, Sun Xiaolong, Chen Jie
Key Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast University, Nanjing, 210096, China.
Sci Rep. 2021 Sep 13;11(1):18179. doi: 10.1038/s41598-021-97626-4.
Based on first-principles calculation, the adsorption of sulfur-based gas molecules (HS, SO, SO) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene are considered. Noticeably, all metal decorations can enhance the adsorption strength of phosphorene to sulfur-based gas molecules except for HS on Tl-decorated phosphorene. Meanwhile, the adsorption energy (E) shows the trend of E(HS) < E(SO) < E(SO) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit intriguing magnetic and electrical variation after sulfur-based gas molecule adsorptions, indicating that these systems are promising to be candidates for the detection and removal of sulfur-based gas molecules.
基于第一性原理计算，系统研究了硫基气体分子（HS、SO、SO）在各种金属修饰的磷烯上的吸附情况。考虑了11种可避免在磷烯上形成团簇的金属（Li、Na、K、Rb、Cs、Ca、Sr、Ba、Ni、La、Tl）。值得注意的是，除了HS在Tl修饰的磷烯上的吸附外，所有金属修饰都能增强磷烯对硫基气体分子的吸附强度。同时，对于相同的金属修饰情况，吸附能（E）呈现出E(HS) ＜ E(SO) ＜ E(SO)的趋势。此外，一些金属修饰的磷烯体系在吸附硫基气体分子后表现出有趣的磁学和电学变化，这表明这些体系有望成为检测和去除硫基气体分子的候选材料。
