期刊
PHYSICAL REVIEW B
卷 80, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.125416
关键词
-
资金
- NSC via the Swedish National Infrastructure for Computing (SNIC)
It is known that the edges of a two-dimensional slab of insulating MoS2 exhibit one-dimensional metallic edge states, the so-called brim states. Here, we find from density-functional theory calculations that several edge structures, which are relevant for the hydrodesulfurization process, are magnetic. The magnetism is an edge phenomenon associated with certain metallic edge states. Interestingly, we find that among the two low-index edges, only the S edge displays magnetism under hydrodesulfurization conditions. In addition, the implications of this on the catalytic activity are investigated. Despite large changes in the magnetic moments, a small influence on the adsorption energies is observed. This has implications on the suitability of magnetic measurements for monitoring the catalytic properties.
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