Reactions¶

ASCICat supports multiple electrocatalytic reactions with predefined configurations.

Supported Reactions¶

Reaction	Pathways	Description
HER	H adsorption	Hydrogen Evolution Reaction
CO2RR	CO, CHO, COCOH	CO₂ Reduction Reaction

Reaction Selection¶

from ascicat import ASCICalculator

# HER
calc_her = ASCICalculator(reaction='HER')

# CO2RR with specific pathway
calc_co = ASCICalculator(reaction='CO2RR', pathway='CO')
calc_cho = ASCICalculator(reaction='CO2RR', pathway='CHO')
calc_cocoh = ASCICalculator(reaction='CO2RR', pathway='COCOH')

Reaction Parameters¶

Each reaction has specific parameters:

from ascicat.config import get_reaction_config

config = get_reaction_config('HER')
config.print_summary()

Output:

======================================================================
Reaction Configuration: HER
Pathway: H_adsorption
======================================================================

Activity Parameters:
  Optimal Energy:    -0.270 eV
  Activity Width:    0.150 eV
  Plotting Window:   [-0.60, +0.10] eV

Stability Parameters:
  Surface Energy:    [0.10, 5.00] J/m²

Cost Parameters:
  Cost Range:        [$1.00, $200,000] per kg

Default Weights (EQUAL):
  Activity:  0.33
  Stability: 0.33
  Cost:      0.34
======================================================================

Quick Reference¶

Parameter	HER	CO2RR-CO	CO2RR-CHO	CO2RR-COCOH
\(\Delta E_{opt}\)	-0.27 eV	-0.67 eV	-0.48 eV	-0.32 eV
\(\sigma_a\)	0.15 eV	0.15 eV	0.15 eV	0.15 eV
Activity window	[-0.6, 0.1]	[-1.2, -0.2]	[-0.9, -0.1]	[-0.7, 0.05]

Detailed Documentation¶

HER

Hydrogen Evolution Reaction parameters and applications

HER Documentation
CO2RR

CO₂ Reduction with multiple product pathways

CO2RR Documentation
Custom Reactions

Define your own reaction configurations

Custom Reactions

Listing Available Reactions¶

from ascicat.config import print_available_reactions

print_available_reactions()

Output:

======================================================================
Available Reactions in ASCICat
======================================================================

HER (Hydrogen Evolution Reaction):
  • H_adsorption

CO2RR (CO₂ Reduction Reaction):
  • CO
  • CHO
  • COCOH
======================================================================