Theoretical investigation of the ORR on boron–silicon nanotubes (B–SiNTs) as acceptable catalysts in fuel cells

Here, the potential of boron doped silicon nanotubes (7, 0) as ORR catalysts is examined. Acceptable paths for the ORR on studied catalysts are examined through DFT. The optimum mechanism of the ORR on the surface of B(2)–SiNT (7, 0) is shown. The ORR on the surface of B(2)–SiNTs (7, 0) can continue through LH and ER mechanisms. The calculated beginning voltage for the ORR on B(2)–SiNTs (7, 0) is 0.37 V and it is smaller than the beginning voltage (0.45 V) for platinum-based catalysts. In the acidic solution the beginning voltage for the oxygen reduction process can be evaluated to be 0.97 V, which corresponds to 0.37 V as a minimum overvoltage for the ORR. The B(2)–SiNTs (7, 0) are suggested as an ORR catalyst in acidic environments.