Estimating hydrogen absorption energy on different metal hydrides using Gaussian process regression approach
Majedeh Gheytanzadeh1, Fatemeh Rajabhasani2, Alireza Baghban3
1Surface Reaction and Clean Energy Materials Laboratory, Chemical Engineering Department, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran.
Scientific Reports
|December 19, 2022
Summary
This study uses machine learning to predict hydrogen storage in AB2 metal hydrides. Gaussian process regression accurately models hydrogen absorption energy, identifying key elements for high-density storage.
Area of Science:
- Materials Science
- Energy Storage
- Computational Chemistry
Background:
- Hydrogen offers high energy density, making it a key alternative energy source.
- Efficient hydrogen storage is crucial for its widespread adoption in fuel cells and other applications.
- AB2 metal hydrides are promising hosts for high-density hydrogen storage at ambient conditions.
Purpose of the Study:
- To develop a predictive model for hydrogen absorption energy in AB2 metal hydrides.
- To establish the relationship between the chemical composition of AB2 hosts and their hydrogen storage capacity.
- To identify key elemental compositions for optimizing hydrogen storage density.
Main Methods:
- Utilized a dataset of 314 data points for AB2 metal hydride compositions and hydrogen absorption energies.
- Employed Gaussian Process Regression (GPR) with four kernel functions to model the input-output relationship.
- Performed sensitivity analysis to determine the influence of A-site and B-site elements on hydrogen absorption.
Main Results:
- The GPR models demonstrated excellent performance in predicting hydrogen absorption energy.
- GPR with an Exponential kernel achieved the highest accuracy (R²=0.969).
- Sensitivity analysis revealed Zr, Ti, and Cr as the most influential elements for hydrogen storage.
Conclusions:
- Machine learning, specifically GPR, is effective for predicting hydrogen storage properties in metal hydrides.
- The study provides insights into designing AB2 metal hydrides with enhanced hydrogen storage capabilities.
- Optimizing the composition with elements like Zr, Ti, and Cr can lead to improved hydrogen storage density.
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