Interaction studies of diclofenac and ibuprofen molecules on armchair bismuthene nanotubes: A first-principles study

The serious harmful effects induced by the non-steroidal anti-inflammatory drugs like diclofenac (DF) and ibuprofen (IP) on the living organisms prompted us to explore the toxicants-removing ability of the (9,9) armchair-based buckled bismuthene nanotube (b-BiNT) through density functional theory calculations. The geometrical steadiness of the principal element (b-BiNT) is verified initially by computing the formation energy. Additionally, the electronic particulars of the absolute b-BiNT and the toxicants-interacted b-BiNT, namely the electron difference density and energy gap are investigated. Further, the noble surface adsorption particulars of the prime molecules on the b-BiNT reckoned like the supreme Bader charge transfer, potent adsorption energy, and moderate average energy gap variation suggest the applicability of buckled bismuthene nanotube in removing the drugs, diclofenac, and ibuprofen from the water bodies.

Automated summary

By using density functional theory calculations, the buckled bismuthene nanotube shows potential in removing drugs from water bodies, as indicated through the computation of formation energy and investigation of electronic characteristics.