Research Article

Theoretical Study on Solubility from Pt Electrocatalyst and Reactivity in Electrolyte Environment of Pt Complex in PEFC

Table 2

Formation energy ( Δ 𝐸 𝑓 ) and solvation free energy ( Δ 𝐺 s o l v ) of Pt(II) complexes with various dielectric constants. Unit is kJ/mol.

Pt(II) complex Formation energy ( Δ 𝐸 𝑓 ) Solvation free energy ( Δ 𝐺 s o l v )
dielectric constant (ε) 5.0 20.0 61.0 5.0 20.0 61.0

( 𝟏 ) [Pt(H2O)4]2+−628.6 −506.4 −479.6 −670.9 −858.8 −904.8
( 𝟐 ) [Pt(H2O)3(OH)]+−1162.6 −807.3 −799.3 −226.0 −296.3 −314.3
( 𝟑 ) [Pt(H2O)2(OH)2] −1543.8 −1072.2 −1031.6 −58.6 −85.8 −93.7
( 𝟒 ) [Pt(H2O)(OH)3]−1752.3 −1250.5 −1206.5 −233.9 −312.6 −332.7
( 𝟓 ) [Pt(OH)4]2−−1830.1 −1386.9 −1348.0 −714.8 −920.7 −973.0
( 𝟔 ) [Pt(H2O)3(CF3SO3)]+−837.8 −529.8 −497.6 −268.7 −373.3 −402.6
( 𝟕 ) [Pt(H2O)2(CF3SO3)2] −957.5 −563.7 −533.6 −69.9 −97.9 −105.9
( 𝟖 ) [Pt(H2O)2(OH)(CF3SO3)] −1260.1 −837.8 −802.3 −71.6 −104.6 −112.6