First-principles study of NO adsorption on defective hexagonal boron nitride monolayer

Do Hyun Kim, Donghyeok Kim, Gyu Tae Kim, Hong Dae Kim

Research output: Contribution to journalArticlepeer-review


This study explored the potential of hexagonal boron nitride (h-BN) as a support for selective catalytic reduction (SCR) which means converting NOx to N2 and H2O with the aid of a catalyst. Specifically, we investigated the adsorption behavior of a NO molecule on a defective h-BN monolayer using density functional theory. Our results indicated that the initial configuration of N and O atoms over vacancy defects plays a key role in determining whether the NO molecule is adsorbed on the h-BN monolayer via covalent or ionic bonding. In the case of mono-vacancy, the O–N configuration of the NO gas resulted in lower total energy (Etotal) compared with the N–O configuration. Furthermore, electron localization function and Bader charge analysis, as well as projected density of states, revealed that the O–N configuration over B or N vacancy resulted in chemisorption by hybridizing p-orbitals. Furthermore, the di-vacancy system led to an even lower Etotal compared with the mono-vacancy case. In particular, both N and O atoms were adsorbed chemically to the edge of vacancy defects, irrespective of the NO configurations above the di-vacancy. Our calculations revealed that the presence of vacancy defects contributed to improving the adsorption of the NO molecule to the h-BN monolayer.

Original languageEnglish
Article number122448
JournalSurface Science
Publication statusPublished - 2024 Apr

Bibliographical note

Publisher Copyright:
© 2023


  • Adsorption
  • Density functional theory
  • Hexagonal boron nitride
  • Nitrogen oxide
  • Vacancy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


Dive into the research topics of 'First-principles study of NO adsorption on defective hexagonal boron nitride monolayer'. Together they form a unique fingerprint.

Cite this