Stability of subnanometer MoS wires under realistic environment

TL;DR

This study uses first-principles calculations to investigate how subnanometer MoS nanowires interact with hydrogen and oxygen, revealing their stability against hydrogen and susceptibility to oxidation by oxygen in realistic environments.

Contribution

It provides new insights into the environmental stability of MoS nanowires, highlighting their robustness against hydrogen and vulnerability to oxygen oxidation.

Findings

Nanowires are stable against hydrogen adsorption.

Oxidation by oxygen occurs with a small energy barrier.

Results inform the behavior of MoS nanowires in real-world conditions.

Abstract

We carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption and diffusion on subnanometer MoS nanowires. The nanowires are robust against adsorption of hydrogen. On the other hand, interaction with oxygen shows that the nanowires can oxidize with a small barrier. Our results open the path for understanding the behavior of MoS nanowires under realistic environment.