A first-principle study on adsorption of atomic hydrogen on the two-dimensional hexagonal boron nitride monolayer. (November 2017)

• Record Type: Journal Article
• Authors: Hao, Ruirui; Shi, Jianzhang; Zhu, Lin; Ji, Linan; Sun, Tianye; Feng, Shujian
• Is Part Of: Superlattices and microstructures. Volume 111(2017)
• Page Start: 696
• Page End: 703
• Publication Date: 2017-11
• Subjects: 2D hexagonal boron nitride monolayer -- Adsorbed hydrogen atoms -- Aggregation states -- Hydrogen domain -- Migration barrier -- Frist-principles calculations; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2017.07.027
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: The hydrogenation of the two-dimensional hexagonal boron nitride (H: h-BN) monolayer and electronic properties of hydride are studied in details based on dispersion-corrected density function theory (DFT-D). Particular attention has been fixed on the most favorable site, and on aggregation states, as well as the migration barrier for a hydrogen atom hopping on the 2D h-BN surface. In general, chemisorbed hydrogen atoms on the top of boron will stretch the BN bonds nearby, but never break them. The migration of a hydrogen atom on the h-BN surface is prefer to be over the honeycomb sites, but it becomes difficult with the increase of adsorbed hydrogen atoms. Furthermore, adsorbed multiple hydrogen atoms are likely to move close to each other, and to form a hydrogen domain. Hence the 2D h-BN monolayers possesses stable and high-density hydrogen storage properties with single side. In additions, a process of hydrogenation is presented. Graphical abstract: Atomic hydrogen is likely to chemisorb on TB site. With multiple hydrogen atoms, adsorbed hydrogen atoms will migrate or hop close to each other, forming stable aggregation states such as dimer, trimer, and the hydrogen domain with single side. When requested, hydrogen can be forced to disport by inverting external electric force field or thermal driving to the 2D h-BN monolayer. Highlights: The hydrogenation of the two-dimensional hexagonal boron nitride monolayer is investigated. The top of boron is the most favorable site for adsorbed hydrogen atom. Adsorbed multiple hydrogen atoms prefer to move close to each other, and to form the hydrogen domain. The migration of a hydrogen atom tends to be over the honeycomb sites, but it becomes difficult with the increase of hydrogen atoms. A process of atomic hydrogen adsorption is presented.