Study on the adsorption properties of O{sub 3}, SO{sub 2}, and SO{sub 3} on B-doped graphene using DFT calculations

• Published in: Journal of solid state chemistry 2016-05, Vol.237
• Main Authors: Rad, Ali Shokuhi, Shabestari, Sahand Sadeghi, Mohseni, Soheil, Aghouzi, Samaneh Alijantabar
• Format: Article
• Language: English
• Subjects: ADSORBENTS; ADSORPTION; BORON; CHEMISORPTION; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; GRAPHENE; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; MOLECULES; NANOSCIENCE AND NANOTECHNOLOGY; NANOSTRUCTURES; OZONE; SEMICONDUCTOR MATERIALS; SENSORS; SULFITES; SULFUR DIOXIDE; SURFACES; TRANSFORMATIONS; WEAK INTERACTIONS
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/J.JSSC.2016.02.023

We investigated the structure, adsorption, electronic states, and charge transfer of O{sub 3}, SO{sub 2} and SO{sub 3} molecules on the surface of a B-doped graphene using density functional theory (DFT). We found weak physisorption of SO{sub 2} (−10.9 kJ/mole, using B3LYP-D) and SO{sub 3} (−15.7 kJ/mole, using B3LYP-D) on the surface of B-doped graphene while there is strong chemisorption for O{sub 3} (−96.3 kJ/mole, using B3LYP-D ) on this surface. Our results suggest the potential of B-doped graphene as a selective sensor/adsorbent for O{sub 3} molecule. We noticed some change in hybridizing of boron from sp{sup 2} to sp{sup 3} upon adsorption of O{sub 3} which cases transformation of the adsorbent from 2D to 3D. - Graphical abstract: The electronic property of B-doped graphene is responsible to highly adsorption of O{sub 3} molecules while the adsorption of SO{sub 2} and SO{sub 3} molecules on this surface exhibits only a weak interaction. - Highlights: • B-doped graphene clearly is n-type semiconductor. • High negatively charge of C-atoms neighboring the boron dopant. • Chemisorption of O{sub 3} and physisorption of SO{sub 2} and SO{sub 3} on the surface of B-doped graphene.