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

Publication date: 1 April 2020Source: Journal of Molecular Liquids, Volume 303Author(s): Zhi Yuan, Weiqing Wang, Shan He, Meysam NajafiAbstractHere, 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.Graphical abstractThe calculated beginning voltage to oxygen reduction reaction on Al-doped SiNC surface is 0.31 V, which is smaller than beginning voltage on surfaces of platinum-based catalysts (0.45 V). The Al-doped SiNC is an accepted catalyst to oxygen reduction process with high performance.
Source: Journal of Molecular Liquids - Category: Molecular Biology Source Type: research