TY - JOUR
T1 - Gas adsorption, energetics and electronic properties of boron- and nitrogen-doped bilayer graphenes
AU - Fujimoto, Yoshitaka
AU - Saito, Susumu
N1 - Funding Information:
This work was partly supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI Grant No. 26390062 , and MEXT Grant No. 25107005 . Computations were partly done at Institute for Solid State Physics, the University of Tokyo, at Cybermedia Center of Osaka University, and at Global Scientific Information and Computing Center of the Tokyo Institute of Technology. The authors thank Dr. Masayuki Toyoda for critical reading of our manuscript.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/10/20
Y1 - 2016/10/20
N2 - 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.
AB - 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.
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U2 - 10.1016/j.chemphys.2016.05.014
DO - 10.1016/j.chemphys.2016.05.014
M3 - Article
AN - SCOPUS:84975144371
SN - 0301-0104
VL - 478
SP - 55
EP - 61
JO - Chemical Physics
JF - Chemical Physics
ER -