Browsing Article by Subject "DFT calculations"

Browsing Article by Subject "DFT calculations"

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  • Mechanism of visible light enhanced catalysis over curcumin functionalized Ag nanocatalysts 
    Verma, A.; Shukla, M.; Kumar, S.; Pal, S.; Sinha, I. (Elsevier B.V., 2020-10-15)
    There is little research on the visible light photocatalytic properties of the hybrids of plasmonic metals and organic molecules (OM) with the HOMO-LUMO gap in the visible range. Here, we investigate the mechanism of the ...
  • Zn doping induced band gap widening of Ag2O nanoparticles 
    De, A.K.; Majumdar, S.; Pal, S.; Kumar, S.; Sinha, I. (Elsevier Ltd, 2020-08-15)
    Semiconductor bandgap widening is a little investigated phenomenon in photocatalysis literature. The present investigation attempts the widening of the narrow bandgap of Ag2O to make it a semiconductor with more attractive ...

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