Revolutionizing Hydrogen Storage: Machine Learning for High-Entropy Hydrides
Key Ideas
  • Machine learning, specifically Gaussian process regression, was utilized to predict the enthalpy of formation for high-entropy hydrides, showcasing its potential for hydrogen storage.
  • The ML predictions aligned with data from experiments and density functional theory, demonstrating the reliability and efficiency of this approach in material design.
  • High-entropy alloys have emerged as promising candidates for room-temperature hydrogen storage, with ML offering a rapid and effective means to explore suitable thermodynamics.
The study highlights the application of machine learning in predicting the enthalpy of formation for high-entropy hydrides, which play a crucial role in safe and high-density hydrogen storage for a clean-fuel economy. By employing Gaussian process regression with four different kernels, the researchers were able to train the ML models using 420 data points from literature and subsequently predict hydride formation enthalpy for the TixZr2-xCrMnFeNi system. These predictions were found to be in line with experimental data and density functional theory, showcasing the consistency and accuracy of the machine learning models. The research emphasizes the significance of high-entropy alloys in reversible hydrogen storage at room temperature and the challenges in designing these materials with appropriate thermodynamics. The study concludes by introducing machine learning as a rapid and reliable approach for the design of high-entropy alloys tailored for efficient hydrogen storage, revolutionizing the exploration and development of materials in this field.
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