Stability of Subnanometer MoS Wires under a Realistic Environment.

The interaction of small molecules with low-dimensional structures plays a major role in many important practical processes such as metal hydride formation, energy storage systems, and catalysis. In this work, we carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption as well as their diffusion on subnanometer MoS nanowires. The nanowires are robust against adsorption of hydrogen.