This README.txt file was generated on 2024-09-12 by María José Muñoz-Portero (Principal Investigator)

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GENERAL INFORMATION
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Title of Dataset: Equilibrium conditions for the construction of the Pourbaix diagrams for iron-chromium alloys in lithium bromide absorption machines [Dataset]

Author Information:

	Principal Investigator: María José Muñoz-Portero, Universitat Politècnica de València, Camino de Vera s/n, 46022 Valencia (Spain), mjmunoz@iqn.upv.es, ORCID: 0000-0002-7407-2598    
        Associate or Co-investigator: Teresa del Montecarmelo Nachiondo Farinós, Universitat Politècnica de València, Camino de Vera s/n, 46022 Valencia (Spain), tnachion@disca.upv.es, ORCID: 0000-0002-0114-9603
        Associate or Co-investigator: José García-Antón, Universitat Politècnica de València, Camino de Vera s/n, 46022 Valencia (Spain), jgarciaa@iqn.upv.es, ORCID: 0000-0002-0289-1324  

Date of data collection: 2023

Geographic location of data collection: Valencia, Spain (39.482369, -0.343578).

Information about funding sources or sponsorship that supported the collection of the data:

General description: The dataset contains the data that have been obtained during the calculation of the equilibrium conditions used for the construction of the Pourbaix diagrams for iron-chromium alloys in the absence of and in the presence
of lithium bromide (LiBr)/water (H2O) solutions with high concentrations (400-992 g/L) to simulate the aggressive conditions in the LiBr absorption machines. 

Keywords: Chemical equilibrium; Electrochemical equilibrium; Lithium bromide; Pourbaix diagram; Stainless steel.


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SHARING/ACCESS INFORMATION
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Open Access to data: Open 

Date end Embargo:

Licenses/restrictions placed on the data, or limitations of reuse: All rights reserved

Citation for and links to publications that cite or use the data: https://doi.org/10.1016/j.electacta.2024.144545 

Links/relationships to previous or related data sets: 

Links to other publicly accessible locations of the data:  


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DATA & FILE OVERVIEW
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File list: 

01.-Fe_Cr_0 gL LiBr: Equilibrium conditions are calculated for the construction of the Pourbaix diagram for iron-chromium alloys in H2O. 
02.-Fe_Cr_400 gL LiBr: Equilibrium conditions are calculated for the construction of the Pourbaix diagram for iron-chromium alloys in LiBr/H2O solution of 400 g/L. 
03.-Fe_Cr_700 gL LiBr: Equilibrium conditions are calculated for the construction of the Pourbaix diagram for iron-chromium alloys in LiBr/H2O solution of 700 g/L. 
04.-Fe_Cr_850 gL LiBr: Equilibrium conditions are calculated for the construction of the Pourbaix diagram for iron-chromium alloys in LiBr/H2O solution of 850 g/L.
05.-Fe_Cr_992 gL LiBr: Equilibrium conditions are calculated for the construction of the Pourbaix diagram for iron-chromium alloys in LiBr/H2O solution of 992 g/L.

Relationship between files: 

Type of version of the dataset: Processed data.

Total size: 201 KB


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METHODOLOGICAL INFORMATION
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Description of methods used for collection/generation of data: 

- Equilibrium conditions

Equilibria for electrochemical and chemical reactions are calculated from data collected at the temperature of 25 ºC of the standard-state Gibbs free energy of formation for all the chemical species involved, using established
methodology. The activity values of aqueous species considered are 10^–6, 10^–4, 10^–2 and 10^0.

Bromide ion and water activity values are determined with the thermodynamic model developed by Kusik and Meissner for strong electrolytes in aqueous solutions. The bromide ion activities are 15.61, 194.77, 650.06 and 2042.65 and
the water activities are 0.715, 0.358, 0.216 and 0.118, corresponding respectively to LiBr/H2O concentrations of 400, 700, 850 and 992 g/L at 25 ºC.

Once the equilibrium conditions are determined, the Pourbaix diagrams (showing the stability zones of the species) and simplified Pourbaix diagrams (showing the zones of immunity, passivation, corrosion and alkaline corrosion) are
represented using AutoCAD software. Diagrams can be challenging to interpret if all the chemical species involved are represented together. For this reason, the decision was made to separate diagrams for iron species and diagrams for
chromium species to facilitate analysis of the results.

Methods for processing the data: Processed data are registered in files with extension xlsx.

Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: Microsoft Excel 2019.

Standards and calibration information, if appropriate:

Environmental/experimental conditions:

Describe any quality-assurance procedures performed on the data:


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DATA-SPECIFIC INFORMATION
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Number of variables:

Number of cases/rows: 

Variable list, defining any abbreviations, units of measure, codes or symbols used: "Fe" represents iron, "Cr" represents chromium, "[LiBr]" represents concentration of LiBr in H2O, "(Br-)" represents bromide activity, 
"(H2O)" represents water activity, "(Aqueous species)" represents activity of aqueous species, "E" represents potential.
   
Missing data codes:

Specialized formats or other abbreviations used:

VSHE: Volts respect to Standard Hydrogen Electrode.