title: Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study.
abstract: Using density functional theory we investigate the electronic and atomic structure of fullerene-like boron nitride cage structures. The pentagonal ring leads to the formation of homonuclear bonds. The homonuclear bonds are also found in other BN structures having pentagon line defect. The calculated thermodynamics and vibrational spectra indicated that, among various stable configurations of BN-60 cages, the higher number of homonuclear N-N bonds and lower B:N ratio can result in the more stable structure. The homonuclear bonds bestow the system with salient catalytic properties that can be tuned by modifying the B atom bonding environment. We show that homonuclear B-B (B2) bonds can anchor both oxygen and CO molecules making the cage to be potential candidates as catalyst for CO oxidation via Langmuir-Hinshelwood (LH) mechanism. Moreover, the B-B-B (B3) bonds are reactive enough to capture, activate and hydrogenate CO2 molecules to formic acid. The observed trend in reactivity, viz B3 > B2 > B1 is explained in terms of the position of the boron defect state relative to the Fermi level.
authors.affiliation: SRM Research Institute, SRM University, Kattankulathur, Tamil Nadu, 603203, India.
authors.forename: S
authors.initials: S
authors.lastname: Sinthika
authors.affiliation: SRM Research Institute, SRM University, Kattankulathur, Tamil Nadu, 603203, India.
authors.forename: E Mathan
authors.initials: EM
authors.lastname: Kumar
authors.affiliation: New Industry Creation Hatchery Center (NICHe), Tohoku University, Sendai, Japan.
authors.forename: V J
authors.initials: VJ
authors.lastname: Surya
authors.affiliation: New Industry Creation Hatchery Center (NICHe), Tohoku University, Sendai, Japan.|Thermophysics Institute, Siberian Branch, Russian Academy of Sciences, Russia.
authors.forename: Y
authors.initials: Y
authors.lastname: Kawazoe
authors.affiliation: Center for Multidimensional Carbon Materials, Institute for Basic Science (IBS), Ulsan 689-798, Republic of Korea.
authors.forename: Noejung
authors.initials: N
authors.lastname: Park
authors.affiliation: Department of Physics and Nanotechnology, SRM University, Kattankulathur-603203.
authors.forename: K
authors.initials: K
authors.lastname: Iyakutti
authors.affiliation: SRM Research Institute, SRM University, Kattankulathur, Tamil Nadu, 603203, India.|Department of Physics and Nanotechnology, SRM University, Kattankulathur-603203.
authors.forename: Ranjit
authors.initials: R
authors.lastname: Thapa