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

Pending Publication Date: 2021-11-19
XIAN THERMAL POWER RES INST CO LTD
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0013] However, according to the existing half-reactions (7) and (8), the standard electrode potential of any of the reactions described in formulas (1) to (6) cannot be directly obtained, that is, the standard electrode potential of the redox process of the wet desulfurization slurry cannot be obtained

Method used

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  • Calculation method of standard electrode potential in wet desulphurization slurry redox process
  • Calculation method of standard electrode potential in wet desulphurization slurry redox process
  • Calculation method of standard electrode potential in wet desulphurization slurry redox process

Examples

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Effect test

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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Abstract

The invention discloses a method for calculating a standard electrode potential in a wet desulphurization slurry redox process. The method comprises the following steps of: determining the standard electrode potential of a known redox couple, and calculating and obtaining the dissolving free energy of O2 in a standard state based on a density functional theory, calculating the standard Gibbs free energy change in the acid dissociation process by utilizing an acid dissociation equilibrium constant, then calculating the standard electrode potential of the semi-reaction of O2 / H2O and S (VI) / S (IV) of the electricity pair, and finally obtaining the standard electrode potential in the wet desulphurization slurry redox process through the standard electrode potential of the semi-reaction. The method can accurately calculate the standard electrode potential in the wet desulphurization slurry redox process.

Description

technical field [0001] The invention belongs to the field of chemistry, and relates to a method for calculating standard electrode potential in the redox process of wet desulfurization slurry. Background technique [0002] At present, the flue gas desulfurization of thermal power plants mostly adopts the wet desulfurization process, and the SO in the flue gas 2 The limestone slurry sprayed from the upper nozzle of the absorption tower is captured and falls into the slurry at the bottom, and is oxidized under the action of the oxidizing wind fed from the bottom to obtain gypsum by-products. The chemical reactions in this process include: SO in the flue gas 2 Dissolve in water to give H 2 SO 3 、HSO 3 - , SO 3 2- and H + , CaCO in limestone slurry 3 Components will be in H + Ca 2+ . In addition, the O bubbled into the air 2 After being dissolved in the slurry, the S(IV) substance (H 2 SO 3 、HSO 3 - and SO 3 2- ) is oxidized to S(VI) species (SO 4 2- or HSO ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/10G16C10/00B01D53/80B01D53/50
CPCG16C20/10G16C10/00B01D53/80B01D53/50B01D2251/404
Inventor 房孝维何育东李兴华陶明余昭吴晓龙孟令海何仰朋宦宣州李楠王韶晖
Owner XIAN THERMAL POWER RES INST CO LTD
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