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

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 H 6 -MVG, which displays instability in hydrogen migration with an energy barrier of 0.73 eV. Gas interaction analysis with various gases (CH 2 O, CO 2 , HCN, NH 3 , and NO 2 ) reveals physisorption for most gases, with notable alterations observed with NO 2 , 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.