Disclosure of the nano-scale hydrogen dynamics on mono-vacancy graphene: a reactivity study with incoming gases

Abstract

Hydrogenated monovacancy graphene (H_x-MVG, x = 1–7) is investigated for stability, gas interactions, hydrogen migration, and catalytic capabilities using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. The study highlights the robust stability of H_x-MVG, except for H₆-MVG, which displays instability in hydrogen migration with an energy barrier of 0.73 eV. Gas interaction analysis with various gases (CH₂O, CO₂, HCN, NH₃, and NO₂) reveals physisorption for most gases, with notable alterations observed with NO₂, leading to the formation of nitrous acid in different configurations, where trans-HONO exhibits the highest stability. This research represents a significant advancement in gas purification and catalytic processes, providing insights into toxic gas removal and chemical reaction enhancement. Emphasizing metal-free materials, the findings offer innovative approaches to effectively address environmental and industrial challenges.