Stability of subnanometer MoS wires under realistic environment

2022/06/13 by Dominike A. P. de Deus, Daniel F. Souza, de Deus, Dominike A. P. +7
Energy · Materials Science · #2D Materials and Applications #Electrocatalysts for Energy Conversion #FOS: Physical sciences #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2206.06342

openalex publication_date 2022/06/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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.

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