Research Article
Theoretical Study on Solubility from Pt Electrocatalyst and Reactivity in Electrolyte Environment of Pt Complex in PEFC
Table 2
Formation energy () and solvation free energy () of Pt(II) complexes with various dielectric constants. Unit is kJ/mol.
| Pt(II) complex | Formation energy () | Solvation free energy () | dielectric constant (ε) | 5.0 | 20.0 | 61.0 | 5.0 | 20.0 | 61.0 |
| () [Pt(H2O)4]2+ | −628.6 | −506.4 | −479.6 | −670.9 | −858.8 | −904.8 | () [Pt(H2O)3(OH)]+ | −1162.6 | −807.3 | −799.3 | −226.0 | −296.3 | −314.3 | () [Pt(H2O)2(OH)2] | −1543.8 | −1072.2 | −1031.6 | −58.6 | −85.8 | −93.7 | () [Pt(H2O)(OH)3]− | −1752.3 | −1250.5 | −1206.5 | −233.9 | −312.6 | −332.7 | () [Pt(OH)4]2− | −1830.1 | −1386.9 | −1348.0 | −714.8 | −920.7 | −973.0 | () [Pt(H2O)3(CF3SO3)]+ | −837.8 | −529.8 | −497.6 | −268.7 | −373.3 | −402.6 | () [Pt(H2O)2(CF3SO3)2] | −957.5 | −563.7 | −533.6 | −69.9 | −97.9 | −105.9 | () [Pt(H2O)2(OH)(CF3SO3)] | −1260.1 | −837.8 | −802.3 | −71.6 | −104.6 | −112.6 |
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