2 results match your criteria: "Hanoi National University of Education 136 Xuan Thuy Str. Hanoi Vietnam hann@hnue.edu.vn.[Affiliation]"
Adsorption of lindane (HCH) on nickel modified graphitic carbon nitride (Ni-gCN) was investigated using a novel, accurate and broadly parametrized self-consistent tight-binding quantum chemical (GFN2-xTB) method. Two graphitic carbon nitride (gCN) models were used: corrugated and planar, which represent the material with different thicknesses. Electronic properties of the adsorbates and adsorbent were estimated vertical ionization potential, vertical electron affinity, global electrophilicity index and the HOMO and LUMO.
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- The study uses density functional theory to examine the electronic structures of planar (pGN) and corrugated (cGN) graphitic carbon nitride and their interactions with titanium dioxide clusters (TiO).
- cGN is found to be more thermodynamically stable and interacts chemically with TiO, while pGN has a physical interaction with it.
- The combination of cGN with TiO shows greater photocatalytic activity than pGN with TiO, attributed to better electronic properties and reduced energy in the excited states.