Calculation method of standard electrode potential in wet desulphurization slurry redox process
A standard electrode potential, wet desulfurization technology, applied in the field of chemistry, can solve the problems of unable to obtain the standard electrode potential of the wet desulfurization slurry redox process, unable to directly obtain the standard electrode potential, etc., to achieve rigorous calculation, accurate calculation, optimization theory Calculated effect
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Embodiment 1
[0093] Redox reactions Calculation of standard electrode potential.
[0094] Contains the following steps:
[0095] 1) Calculate O 2 The free energy of dissolution in the standard state;
[0096] Calculation conditions: 298.15K, 100kPa, the specific process is:
[0097] 11) Draw O through Gauss View 2 Molecular structure; 12) Determine the B3LYP method in density functional theory, and the solvent model uses the SMD implicit solvent model; 13) Perform geometry optimization and frequency analysis under the SMD solvent model, respectively, using 6-31G ( d) basis set, get O 2 Steady-state structures in gas and water phases; 14) Calculation of O under the 6-311++G(d,p) basis set 2 Single point energy in gas and water phases and according to G=ε 0 +G corr Get Gibbs free energy; 15) According to Calculate O 2 Free energy of dissolution in aqueous solution.
[0098] 2) Calculate O according to the following formula 2 / H 2 O and SO 4 2- / H 2 SO 3 The standard electr...
Embodiment 2
[0103] Redox reactions Calculation of standard electrode potential.
[0104] Calculation of Standard Electrode Potential and Example 1 The calculation method of the standard electrode potential is similar, the only difference is:
[0105] Change the calculation formula of S(VI) / S(IV) electricity to standard electrode potential in the second step among the embodiment one to:
[0106]
[0107] in,
[0108] The calculation formula of the third step in the first embodiment is replaced by The calculation results are shown in Table 1.
Embodiment 3
[0110] Redox reactions Calculation of standard electrode potential.
[0111] Calculation of Standard Electrode Potential and Example 1 The calculation method of the standard electrode potential is similar, the only difference is:
[0112] Change the calculation formula of S(VI) / S(IV) electricity to standard electrode potential in the second step among the embodiment one to:
[0113]
[0114] in,
[0115] The calculation formula of the third step in the first embodiment is replaced by The calculation results are shown in Table 1.
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