Abstract

Density Functional Theory calculations were used to investigate hydrogen adsorption on graphitic-like carbon nitride monolayer nanosheets (C₂N1, C₃N1, C₃N2, C₃N4, C₄N3, C₆N6, C₆N8, C₉N4, and C₉N₇). The study identifies favorable adsorption sites on C–C bonds, above C and N atoms, and hollow or macropore sites, and argues that these 2D-CN materials could be relevant astrochemically for interstellar hydrogen processing and H₂ formation.

Abstract

Density Functional Theory calculations were used to investigate hydrogen adsorption on graphitic-like carbon nitride monolayer nanosheets (C₂N1, C₃N1, C₃N2, C₃N4, C₄N3, C₆N6, C₆N8, C₉N4, and C₉N₇). The study identifies favorable adsorption sites on C–C bonds, above C and N atoms, and hollow or macropore sites, and argues that these 2D-CN materials could be relevant astrochemically for interstellar hydrogen processing and H₂ formation.

Abstract

Density Functional Theory calculations were used to investigate hydrogen adsorption on graphitic-like carbon nitride monolayer nanosheets (C₂N1, C₃N1, C₃N2, C₃N4, C₄N3, C₆N6, C₆N8, C₉N4, and C₉N₇). The study identifies favorable adsorption sites on C–C bonds, above C and N atoms, and hollow or macropore sites, and argues that these 2D-CN materials could be relevant astrochemically for interstellar hydrogen processing and H₂ formation.

Abstract

Density Functional Theory calculations were used to investigate hydrogen adsorption on graphitic-like carbon nitride monolayer nanosheets (C₂N1, C₃N1, C₃N2, C₃N4, C₄N3, C₆N6, C₆N8, C₉N4, and C₉N₇). The study identifies favorable adsorption sites on C–C bonds, above C and N atoms, and hollow or macropore sites, and argues that these 2D-CN materials could be relevant astrochemically for interstellar hydrogen processing and H₂ formation.