Theoretical investigation of oxygen reduction process on the Si nanocone (Al-SiNC) as efficiency catalyst in fuel cells

Abstract

Here, the ORR through the aluminum doped silicon nanocone (Al-SiNC) catalyst in acidic environment is examined by three theoretical methods. Results indicate that when the U is increased to 1.23 V the creation of *HOO-Al-Al-SiNC and H2O became uphill through the M06-2X, PW91-PBE and MPW-3LYP methods. Results show that the onset-potential and over-potential of ORR on Al-Al-SiNC are 0.81 and 0.31 V through the M06-2X, PW91-PBE and MPW-3LYP methods. The calculated over-potential on Al-Al-SiNC surface in this study is lower than carbon nano-ribbons (0.44 V) and platinum (0.45 V) catalysts. Finally, the Al-Al-SiNC as suitable catalyst can process the ORR with suitable performance through the M06-2X, PW91-PBE and MPW-3LYP methods.