Modeling of processes in fuel cells based on sulfonic acid membranes and platinum clusters
Zyubina, TS; Zyubin, AS; Dobrovol'skii, YuA; Volokhov, VM; Pisarev, RV; Pisareva, AV; Shmygleva, LV
| HERO ID | 2896847 |
|---|---|
| In Press | No |
| Year | 2013 |
| Title | Modeling of processes in fuel cells based on sulfonic acid membranes and platinum clusters |
| Authors | Zyubina, TS; Zyubin, AS; Dobrovol'skii, YuA; Volokhov, VM; Pisarev, RV; Pisareva, AV; Shmygleva, LV |
| Journal | Russian Journal of Electrochemistry |
| Volume | 49 |
| Issue | 8 |
| Page Numbers | 788-793 |
| Abstract | The density functional theory with account for gradient correction (DFT/PBE) and periodical boundary conditions was used to model the main stages of processes occurring in hydrogen low-temperature fuel cells. Modeling was carried out at the example of calculation of catalytic anodic and cathodic processes occurring on the surface of the Pt-19 catalyst supported on a SnO2 and water adsorption processes on the surface of a membrane represented by a crystal of metisylene sulfonic acid dihydrate [(CH3)(3)C6H2SO (3) (-) center dot H5O (2) (+) ]. It was shown that the most energy-efficient process in the membrane is formation of crystals, in which two stoichiometric water molecules correspond to a single SO3H group. Superstoichiometric water is adsorbed on the crystal surface with the adsorption energy of 0.3-0.6 eV; its transition inside the crystal is energy-consuming (2 eV). Barriers of surface proton conductivity are 0.2-0.3 eV. |
| Doi | 10.1134/S1023193513080223 |
| Wosid | WOS:000323258500010 |
| Is Certified Translation | No |
| Dupe Override | No |
| Is Public | Yes |
| Keyword | mesitylene sulfo acid dihydrate; quantum-chemical calculations; PAW/PBE; proton conductivity; fuel cells; membranes; platinum cluster |