Adsorption mechanism of single OCN− and SCN− upon single-walled BP nanotubes

The chemisorptions of cyanato anion (OCN−) and thiocyanate anion (SCN−) on the surfaces of zigzag and armchair single-walled boron phosphide nanotubes (SWBPNTs) were studied using first-principles theory. The most stable adsorption values for OCN− and SCN− on (6, 0) BPNT are found to be about −3.63 and −2.81 eV, respectively. Numerical results exhibit significant adsorption energies for OCN− and SCN− on both zigzag and armchair BPNTs. Also, orbital interaction is the major molecular interaction in the adsorption process of these two molecules. In addition, the results suggest that the BPNT has low sensitivity to the presence of OCN− and SCN−. We believe that the (7, 0) BPNT cannot be applied as a successful candidate for sensor applications.