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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study

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Title
Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study
Author
Sinthika, S.Kumar, E. MathanSurya, V. J.Kawazoe, Y.Park, NoejungIyakutti, K.Thapa, Ranjit
Issue Date
2015-12
Publisher
NATURE PUBLISHING GROUP
Citation
SCIENTIFIC REPORTS, v.5, pp.17460
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/18107
URL
http://www.nature.com/articles/srep17460
DOI
10.1038/srep17460
ISSN
2045-2322
Appears in Collections:
PHY_Journal Papers
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