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Browsing by Subject "Density Functional Theory (DFT)"

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The efficacy of rare-earth doped V2O5 photocatalyst for removal of pollutants from industrial wastewater

Kabir, M.H.; Hossain, M.Z.; Jalil, M.A.; Ghosh, S.; Hossain, M.M.; Ali, M.A.; Khandaker, M.U.; Jana, D.; Rahman, M.M.; Hossain, M.K.; Chowdhury, J.; Kazi, Mohsin (Scopus, 2024-01)

Photocatalysis is regarded as one of the most environmentally benign methods of mitigating the effects of textile wastewater. Despite the fact that various semiconducting metal oxides are used in photocatalysis, their ...
First-principles study of the structural, mechanical, electronic, optical, and elastic properties of non-toxic XGeBr3 (X=K, Rb, and Cs) perovskite for optoelectronic and radiation sensing applications

l Miah, Md. Hela; Noor-E- Ashrafi; Bulu Rahman, Md.; Nur-E-Alam, Mohammad; Aminul Islam, Mohammad; Naseer, K.A.; Y. Hanfi, Mohamed; Osman, Hamid; Khandaker, Mayeen Uddin (2024-06-01)

In this study, a comprehensive analysis of the structural, electronic, optical, and elastic properties of cubic perovskite structure was carried out using GGA-PBE functional based density functional theory in CASTEP code. ...
Tuning the potentials of aluminum phosphide nanotube photocatalyst for wastewater treatment through band gap engineering: a DFT study

Itas, Yahaya Saadu; Razali, Razif; Khandaker, Mayeen Uddin; Boukhris, Imed (Scopus, 2024-05-23)

The photocatalytic properties of semiconductor materials, which are controllable through the design of the bandgap structure, make them a promising catalyst for wastewater treatment. This work investigated the photocatalytic ...

Browsing by Subject "Density Functional Theory (DFT)"

Browsing by Subject "Density Functional Theory (DFT)"

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