International Journal of Electrochemistry

Research Article

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

Table 3

Formation energy ( Δ 𝐸 𝑓 ) and solvation free energy ( Δ 𝐺 s o l v ) of Pt(IV) complexes with various dielectric constants. Unit is kJ/mol.
Pt(IV) 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)6]4+−2571.7 −1940.6 −1790.8 −2407.6 −3081.4 −3246.3
( 𝟐 ) [Pt(H2O)5(OH)]3+−3472.3 −2480.9 −2254.9 −1391.9 −1784.5 −1881.2
( 𝟑 ) [Pt(H2O)4(OH)2]2+−4193.0 −2944.1 −2640.7 −663.7 −853.7 −901.0
( 𝟒 ) [Pt(H2O)3(OH)3]+−4761.3 −3320.4 −2961.7 −232.3 −317.2 −338.1
( 𝟓 ) [Pt(H2O)2(OH)4] −5145.5 −3589.5 −3213.2 −82.9 −127.2 −137.3
( 𝟔 ) [Pt(H2O)5(CF3SO3)]3+−3074.3 −2099.2 −1878.6 −1356.8 −1825.9 −1943.1
( 𝟕 ) [Pt(H2O)4(CF3SO3)2]2+−3422.9 −2234.8 −1953.6 −654.1 −882.2 −939.5
( 𝟖 ) [Pt(H2O)3(CF3SO3)3]+−3681.1 −2325.6 −2010.1 −223.5 −309.3 −331.5
( 𝟗 ) [Pt(H2O)2(CF3SO3)4] −3808.4 −2382.5 −2040.6 −57.8 −82.4 −88.7
( 𝟏 𝟎 ) [Pt(H2O)4(OH)(CF3SO3)]2+−3801.2 −2594.7 −2295.5 −695.5 −929.1 −999.8
( 𝟏 𝟏 ) [Pt(H2O)3(OH)2(CF3SO3)]+−4362.9 −2960.9 −2618.1 −263.7 −361.2 −360.3
( 𝟏 𝟐 ) [Pt(H2O)2(OH)3(CF3SO3)] −4874.7 −3347.2 −2976.0 −74.9 −105.9 −113.8
( 𝟏 𝟑 ) [Pt(H2O)3(OH)(CF3SO3)2]+−4044.8 −2678.8 −2334.0 −241.9 −328.1 −351.1
( 𝟏 𝟒 ) [Pt(H2O)2(OH)2(CF3SO3)2] −4540.3 −3036.6 −2670.0 −68.6 −93.7 −101.7
( 𝟏 𝟓 ) [Pt(H2O)2(OH)(CF3SO3)3]−4189.2−2736.6−2345.3−71.6−103.4−112.2