期刊
CHEMPHYSCHEM
卷 18, 期 11, 页码 1475-1480出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201601143
关键词
materials science; mechanical properties; physisorption; solid-state structures; surface analysis
资金
- University of Modena
- Reggio Emilia through the FAR project
- CINECA Supercomputing Center through Grant ISCRA water-TMD
To date, no clear conclusion has been reached on the atomistic mechanisms that govern the observed decrease of lubricating capabilities of MoS2 in humid environments. Based on abinitio molecular dynamic calculations, we show that intercalated water molecules hinder the sliding motion of both regular and defective layers considerably, with the velocities decaying exponentially with time. However, in the presence of an applied load and exposed edge terminations, water is rapidly removed from the interface and is adsorbed on the edges either in undissociated form or as OH/H fragments. These outcomes suggest that the interlayer slipperiness can be reduced by the presence of water even in the absence of any chemical oxidation. Our work could help to set up more dedicated experiments to further tackle a technologically relevant issue for the applications of MoS2-based lubricants.
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