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Gas adsorption, energetics and electronic properties of boron- and nitrogen-doped bilayer graphenes
- Source :
- Chemical Physics. 478:55-61
- Publication Year :
- 2016
- Publisher :
- Elsevier BV, 2016.
-
Abstract
- We study stabilities and electronic properties of several environmental polluting or toxic gas molecules (CO, CO2, NO, and NO2) adsorbed on B and N atoms in bilayer graphene using first-principles electronic-structure calculations. We find that NO and NO2 molecules can be bound chemically on B-doped bilayer graphene with large adsorption energies, while CO and CO2 molecules are not adsorbed chemically on B-doped one. In the case of the N-doped graphene, all four gases do not bind with chemical bonds but adsorb rather physically with small adsorption energies at long distances between gases and graphene. The adsorptions of NO and NO2 molecules on B-doped bilayer graphene induce the acceptor states above the Fermi energy, and we also find that the charge transfer takes place when the NO and the NO2 molecules are adsorbed. Thereby, the B-doped bilayer graphene is expected to be useful for NO and NO2 gas sensor materials.
- Subjects :
- 010302 applied physics
Graphene
Chemistry
Bilayer
General Physics and Astronomy
Fermi energy
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
Acceptor
law.invention
Adsorption
Chemical bond
law
Chemical physics
Computational chemistry
0103 physical sciences
Molecule
Physical and Theoretical Chemistry
0210 nano-technology
Bilayer graphene
Subjects
Details
- ISSN :
- 03010104
- Volume :
- 478
- Database :
- OpenAIRE
- Journal :
- Chemical Physics
- Accession number :
- edsair.doi.dedup.....8f89bb4909f9394034c6a3fb5460a258