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Class: AqueousStability

Electrochemical (Pourbaix) stability of a catalyst in aqueous solution as

a function of pH and electrode potential. Critical for electrocatalyst

stability screening.

URI: coremeta4cat:AqueousStability

 classDiagram
    class AqueousStability
    click AqueousStability href "../../classes/AqueousStability/"
      MaterialDescriptorMixin <|-- AqueousStability
        click MaterialDescriptorMixin href "../../classes/MaterialDescriptorMixin/"
      CalculatedProperty <|-- AqueousStability
        click CalculatedProperty href "../../classes/CalculatedProperty/"

      AqueousStability : crystal_structure

      AqueousStability : description

      AqueousStability : ionic_strength

      AqueousStability : material_composition

      AqueousStability : ph_range

      AqueousStability : potential_range

      AqueousStability : rdf_type





        AqueousStability --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      AqueousStability : solvation_model

      AqueousStability : temperature

      AqueousStability : title

      AqueousStability : type





        AqueousStability --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"



      AqueousStability : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
ph_range *
String		 pH range covered in the Pourbaix stability diagram (e.g. "0–14"). direct
potential_range *
String		 Electrode potential range covered in the Pourbaix diagram
(e.g. "-2 to +2 V vs SHE").		 direct
solvation_model *
String
 Implicit solvation model used to account for aqueous environment
(e.g. VASPsol, SCCS/Environ, COSMO).		 direct
ionic_strength *
Float
 Ionic strength of the electrolyte solution modelled. direct
temperature *
Float		 Temperature during a process or measurement. direct
material_composition *
String		 Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").
Use empirical formula or SMILES for molecular systems.		 MaterialDescriptorMixin
crystal_structure *
String
 Crystal structure of the simulated material, including space group and
lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").		 MaterialDescriptorMixin
title 0..1
String
 This slot is described in more detail within the class in which it is used. QualitativeAttribute
description 0..1
String		 This slot is described in more detail within the class in which it is used. QualitativeAttribute
value 1
String		 The slot to provide the literal value of the QualitativeAttribute. QualitativeAttribute
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type Mapped Value
self coremeta4cat:AqueousStability
native coremeta4cat:AqueousStability

LinkML Source

Direct

name: AqueousStability
description: 'Electrochemical (Pourbaix) stability of a catalyst in aqueous solution
  as

  a function of pH and electrode potential. Critical for electrocatalyst

  stability screening.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
slots:
- ph_range
- potential_range
- solvation_model
- ionic_strength
- temperature
class_uri: coremeta4cat:AqueousStability

Induced

name: AqueousStability
description: 'Electrochemical (Pourbaix) stability of a catalyst in aqueous solution
  as

  a function of pH and electrode potential. Critical for electrocatalyst

  stability screening.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
attributes:
  ph_range:
    name: ph_range
    description: pH range covered in the Pourbaix stability diagram (e.g. "0–14").
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:ph_range
    alias: ph_range
    owner: AqueousStability
    domain_of:
    - AqueousStability
    range: string
    multivalued: true
  potential_range:
    name: potential_range
    description: 'Electrode potential range covered in the Pourbaix diagram

      (e.g. "-2 to +2 V vs SHE").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:potential_range
    alias: potential_range
    owner: AqueousStability
    domain_of:
    - AqueousStability
    range: string
    multivalued: true
  solvation_model:
    name: solvation_model
    description: 'Implicit solvation model used to account for aqueous environment

      (e.g. VASPsol, SCCS/Environ, COSMO).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:solvation_model
    alias: solvation_model
    owner: AqueousStability
    domain_of:
    - AqueousStability
    range: string
    multivalued: true
  ionic_strength:
    name: ionic_strength
    description: Ionic strength of the electrolyte solution modelled.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:ionic_strength
    alias: ionic_strength
    owner: AqueousStability
    domain_of:
    - AqueousStability
    range: float
    multivalued: true
    unit:
      ucum_code: mol/L
  temperature:
    name: temperature
    description: Temperature during a process or measurement.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: AFR:0001584
    alias: temperature
    owner: AqueousStability
    domain_of:
    - SonochemicalSynthesis
    - PhotoluminescenceMixin
    - ElectrochemistryMixin
    - PowderXRD
    - SingleCrystalXRD
    - XRayAbsorptionSpectroscopy
    - InfraredSpectroscopy
    - DRIFTS
    - RamanSpectroscopy
    - NMRSpectroscopy
    - DynamicLightScattering
    - SizeExclusionChromatography
    - HighPerformanceLiquidChromatographyMassSpectrometry
    - Microkinetics
    - MonteCarlo
    - AqueousStability
    range: float
    multivalued: true
    unit:
      ucum_code: Cel
  material_composition:
    name: material_composition
    description: 'Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").

      Use empirical formula or SMILES for molecular systems.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:material_composition
    alias: material_composition
    owner: AqueousStability
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  crystal_structure:
    name: crystal_structure
    description: 'Crystal structure of the simulated material, including space group
      and

      lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: SIO:001100
    alias: crystal_structure
    owner: AqueousStability
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: AqueousStability
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: AqueousStability
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  value:
    name: value
    description: The slot to provide the literal value of the QualitativeAttribute.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:value
    alias: value
    owner: AqueousStability
    domain_of:
    - QualitativeAttribute
    - QuantitativeAttribute
    range: string
    required: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: AqueousStability
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: AqueousStability
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:AqueousStability