Adsorption properties of H2O2 trapped inside a boron phosphide nanotube

Abstract  

The behavior of H₂O₂ adsorbed inside a [4,4] armchair boron phosphide nanotube (BPNT) was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the H₂O₂ interactions inside the nanotube. The interaction between the guest species (H₂O₂) and the nanotube and the dipole moments of the different geometries are discussed. The results show that the binding energies and the dipole moments of the nanotube depend on the orientation and location of the H₂O₂ inside the tube. Among the parallel orientation (AT) and perpendicular orientations (PTA and PTP), the PTA and PTP geometries of the H₂O₂ are unstable whereas the AT-state geometries show stabilization of the guest species inside the BPNT. For AT orientations, the value of the dihedral angle of the H₂O₂ trapped inside the BPNT in the most stable conformation displays a notable change with respect to free H₂O₂. Also, with change of tube type, more efficient binding could not be achieved, and only the orientation and location of the H₂O₂ inside the tube play an important role in determining the binding energy. The polarization of the BPNT in the presence of the guest species in the PT state is higher than that of the AT state. Adsorption of H₂O₂ in the AT state slightly reduces the energy gap of the pristine BPNTs and slightly increases their electrical conductance.