期刊
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
卷 77, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2022.102426
关键词
Hydrogen storage; Metal Hydrides; FeTi; DFT; Pressure-composition isotherms
类别
资金
- U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]
- Hydrogen Storage Materials Advanced Research Consortium (HyMARC) of the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy, Hydrogen and Fuel Cell Technologies Office [DE-AC52-07NA27344]
This study evaluates the thermodynamics of hydrogenation reactions in FeTi-based alloys through experimental and computational methods, providing a foundation for the design of novel FeTi-based hydrides.
FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the OpenCalphad software, the thermodynamics of the (FeTi)(1-x)H-x (0 <= x <= 1) system were assessed as a key basis for modeling hydrogenation of FeTi-based alloys. New thermodynamic data were acquired from our experimental pressure-composition-isotherm (PCI) curves, as well as first-principles calculations utilizing density functional theory (DFT). The thermodynamic phase models were carefully selected based on critical analysis of literature information and ab-initio investigations. Key thermodynamic properties such as dissociation pressure, formation enthalpies and phase diagrams were calculated in good agreement to our performed experiments and literature-reported data. This work provides an initial perspective, which can be extended to account for higher-order thermodynamic assessments and subsequently enables the design of novel FeTi-based hydrides. In addition, the assessed thermodynamic data can serve as key inputs for kinetic models and hydride microstructure simulations.
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