1 article(s) from Senadeera, Wijitha
Sites for CO2 adsorption on BC59. The B and C atoms of HH B–C and HP B–C sites are represented as ‘...
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Configuration of physisorbed CO2 on neutral BC59. Atom colour code: grey, carbon; pink, boron; red,...
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LUMO of neutral BC59. The orbitals are drawn at an isosurface value of 0.02. The colours of the orb...
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Mulliken charge distribution of (a) neutral BC59 and (b) 1e−-BC59. The atoms are shaded based on th...
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(a) CO2 chemisorption and (b) transition structure for CO2 chemisorption on 1e−-charged BC59. Atom ...
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Intrinsic reaction pathway for CO2 chemisorption on 1e−-charged BC59 from the physisorbed configura...
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Beilstein J. Nanotechnol. 2014, 5, 413–418, doi:10.3762/bjnano.5.49
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