AI Article Synopsis
- The study utilized density functional theory to analyze the structural, electronic, and optical properties of graphitic carbon nitride (GCN) and its combination with oxalic acid (OAGCN).
- When comparing their energy levels, OAGCN exhibited a lower rate of electron-hole recombination, suggesting improved efficiency in photocatalytic applications.
- Results indicate that OAGCN not only allows for radical production from electrons at the conduction band minimum (CBM) but also from holes at the valence band maximum (VBM), leading to enhanced photocatalytic activity compared to GCN.
Article Abstract
Using density functional theory, structural, electronic, and optical properties of GCN (graphitic carbon nitride) and OAGCN (graphitic carbon nitride combined with oxalic acid) were studied. By comparing HOMOs and LUMOs and excitonic binding energies, OAGCN has lower photoinduced electron-hole recombination rate than GCN. VBM and CBM levels of GCN and OAGCN were calculated, which shows that for GCN, only the electron at CBM contributes to produce radicals for removing pollutants, and for OAGCN, both the electron at CBM and the hole at VBM contribute to produce radicals for removing pollutants. In total, it can be said that OAGCN has higher photocatalytic activity than GCN.
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| http://dx.doi.org/10.1007/s00894-021-04858-2 | DOI Listing |
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