焓
氢气储存
密度泛函理论
热力学
氢
熵(时间箭头)
实验数据
材料科学
化学
计算机科学
物理
计算化学
数学
统计
有机化学
作者
Shivam Dangwal,Yuji Ikeda,Blazej Grabowski,Kaveh Edalati
标识
DOI:10.1016/j.cej.2024.152606
摘要
Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been shown to reversibly store hydrogen at room temperature, but the design of HEAs with appropriate thermodynamics is still challenging. To explore HEAs with appropriate hydride formation enthalpy, this study employs machine learning (ML), in particular, Gaussian process regression (GPR) using four different kernels by training with 420 datum points collected from literature and curated here. The developed ML models are used to predict the formation enthalpy of hydrides for the TixZr2-xCrMnFeNi (x = 0.5, 1.0 and 1.5) system, which is not in the training set. The predicted values by ML are consistent with data from experiments and density functional theory (DFT). The present study thus introduces ML as a rapid and reliable approach for the design of HEAs with hydride formation enthalpies of -25 to -39 kJ/mol for hydrogen storage at room temperature.
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