Graphene-based
supercapacitors have emerged as a promising candidate
for energy storage due to their superior capacitive properties. Heteroatom-doping
is a method of improving the capacitive properties of graphene-based
electrodes, but the optimal doping conditions and electrochemical
properties are not yet fully understood due to the synergistic effects
that occur. Many parameters, such as doping content, defects, specific
surface area (SA), electrolyte, and more, could affect the capacitance
(CAP). In this study, we use machine learning to solve these critical
issues. We applied many models, such as Light Gradient Boost Machine,
Extreme Gradient Boost, Polynomial Regression, Neural Network, Elastic
Net, Lasso Regression, Ridge Regression, Random Forest, Support Vector
Machine, K-Nearest Neighbors, Gradient Boost, AdaBoost,
and Decision Tree, to find a suitable model for CAP prediction. Moreover,
we enhance the prediction result by taking advantage of the top candidate
model and creating a stacking concept (called “stacking models”).
The SHAP value was used to identify the range of properties that affect
CAP, and it was discussed in detail. Our results suggest that high-CAP
graphene supercapacitors should have a large SA, with 4–5%
nitrogen, 10–15% oxygen, high percentages of sulfur, a defect
ratio close to 1, with acid electrolyte, and a low current density.
These findings, along with the developed model and code, are expected
to serve as a valuable computational tool for future electrochemical
research from fundamental to applications.