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

Abstract

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 B₂–SiNT (7, 0) is shown. The ORR on the surface of B₂–SiNTs (7, 0) can continue through LH and ER mechanisms. The calculated beginning voltage for the ORR on B₂–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 B₂–SiNTs (7, 0) are suggested as an ORR catalyst in acidic environments.