期刊
SCIENTIFIC REPORTS
卷 9, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41598-019-48953-0
关键词
-
资金
- National Natural Science Foundation of China [11774052, 11774051, 61771137, 11674053]
- National Basic Research Program of China [2015CB352100]
Using the first-principles calculation based on density functional theory (DFT), the adsorption properties of nitrogen-based gases molecules (NH3, NO, NO2) on various metal (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) decorated phosphorene systems have been studied systematically. The results show that all metal decorations can improve the adsorption strength of phosphorene to nitrogen-based gases molecules except for Tl decoration. Especially, the adsorption energy of NH3 molecule on Ni decorated phosphorene is 1.305 eV, and the adsorption energies of NO and NO2 on La decorated phosphorene can be up to 2.475 and 3.734 eV, respectively. In addition, after NO and NO2 adsorptions, the electronic and magnetic properties of some metal decorated phosphorenes change, indicating that the metal decorated phosphorenes have great potential in NO and NO2 detection.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据