Assessment of the potential and application of BeO nanocage for removal of ciprofloxacin from water employing density functional theory.

The modern world is facing the issue of emerging pollutants for its sustainable development. We report a detailed study on the abatement of ciprofloxacin (CIP) by BeO nanocage. Five different geometries of BeO nanocage with CIP i.

Transport Properties with Multiple Functions of Fe@C-GNR Single Molecule.

Encouraged by the successful fabrication of C-GNR (GNR=graphene nanoribbon) single-molecule transistors in experiments, four Fe-containing derived double-layered devices of Fe@C-GNR are designed by employing different electrode linkages and their transport properties are investigated by using density functional theory (DFT) and nonequilibrium Green's function (NEGF) methods. Regardless of electrode connection, all these devices give rise to a smaller negative differential resistance (NDR) peak at V=0.2 and a higher peak at 1.

Exploring the promising application of BeO nanocage for the abatement of paracetamol using DFT simulations.

The removal of paracetamol from water is of prime concern because of its toxic nature in aquatic environment. In the present research, a detailed DFT study is carried out to remove paracetamol drug from water with the help of BeO to eliminate the related issues. Three different geometries (CMP-1, CMP-2, CMP-3,) are obtained with the highest adsorption energies value (E) of - 31.