SPOCK

SPOCK constructs empirical volcano diagrams from catalytic data, providing an automated and standardized framework for fitting, validating, and identifying descriptor-performance relationships in catalysis research.

Key Features:

• Systematic piecewise regression: Fits volcano-like relationships using a systematic piecewise regression approach for volcanic kinetics across heterogeneous, homogeneous, and enzymatic catalysis data.
• Goodness-of-fit quantification: Provides metrics to quantify the goodness of fit for volcano plots, addressing the lack of standardized guidelines in manually drawn volcanoes.
• Robustness evaluation: Evaluates robustness against noisy kinetic data and identifies false-positive volcanoes where claimed volcano-like correlations lack statistical significance.
• Descriptor discovery: Identifies previously unreported descriptor-performance relationships, as demonstrated for ceria-promoted water-gas shift and single-atom-catalyzed electrocatalytic carbon dioxide reduction reactions.
• Multivariable descriptor formulation: Formulates multivariable descriptors to capture complex catalytic relationships beyond single-parameter descriptions.
• DFT volcano generalization: Extends the piecewise regression framework to density functional theory-derived volcano diagrams.

Scientific Applications:

• Heterogeneous catalysis: Fits and validates volcano relationships from experimental kinetic data in heterogeneous catalytic systems.
• Homogeneous catalysis: Applies systematic volcano construction to homogeneous catalysis datasets.
• Enzymatic catalysis: Validates the framework using experimental data from enzymatic catalysis.
• Electrocatalytic CO2 reduction: Uncovers previously unreported descriptors for single-atom-catalyzed electrocatalytic carbon dioxide reduction.
• Water-gas shift reaction: Identifies novel descriptors for ceria-promoted water-gas shift catalysis.
• Computational catalysis: Generalizes volcano construction to DFT-derived datasets for rational catalyst design from first-principles data.

Methodology:

SPOCK employs systematic piecewise regression for volcanic kinetics, with validation against experimental data from heterogeneous, homogeneous, and enzymatic catalysis, and evaluation of robustness to noisy kinetic data and false-positive volcano identification.