Thermodynamic assessment of the Ce[sbnd]H and CeNi5 [sbnd]H system

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Peter Hannappel - , Chair of Powder Metallurgy, Fraunhofer Institute for Manufacturing Technology and Advanced Materials, TUD Dresden University of Technology (Author)
  • Ebert Alvares - , Helmholtz-Zentrum Hereon (Author)
  • Felix Heubner - , Fraunhofer Institute for Manufacturing Technology and Advanced Materials (Author)
  • Claudio Pistidda - , Helmholtz-Zentrum Hereon (Author)
  • Paul Jerabek - , Helmholtz-Zentrum Hereon (Author)
  • Thomas Weißgärber - , Chair of Powder Metallurgy, Fraunhofer Institute for Manufacturing Technology and Advanced Materials, TUD Dresden University of Technology (Author)

Abstract

Interstitial metal hydrides (MHs) have attracted considerable attention in the field of hydrogen technology, particularly in the context of storage and compression applications. Because of their minor hysteresis effects, good cyclability, activation simplicity, and high volumetric storage density, LaNi5-based alloys are recognized as prominent candidates for hydrogen storage application. Additionally, the system's thermodynamic and electrochemical properties can be modified to suit the requirements of a particular application by alloying specific substituents. To ascertain the thermodynamic effects of Ce addition within LaNi5, in this work the Ce[sbnd]H and CeNi5 [sbnd]H systems have been modeled with the CALPHAD method. For this reason, in this work, two different thermodynamic models have been developed and assessed using the same pressure-composition isotherms (PCIs) datasets obtained from literature and theoretical formation energies newly calculated employing periodic density functional theory (DFT). Direct comparison of the models against each other in terms of accuracy and physical plausibility revealed that extrapolation of thermodynamic properties to data-scarce regions is more reasonable with fewer model parameters and in agreement with other similar systems within the rare-earth (RE) metal-hydride class. In addition, the CeNi5 [sbnd]H system was investigated by assessing the (Ce)(Ni)5(V a,H)7 phase model, which could accurately predict hydrogen storage properties while being compatible with previously developed LaNi5 [sbnd]H models. Ultimately, the models developed in this study may be employed and extended to describe multi-component RE [sbnd]H systems and allow for thermodynamic computations that are highly desirable for accurate predictions of hydrogen absorption/desorption properties and degradation characteristics within the (La,Ce)Ni5 [sbnd]H metal hydride family.

Details

Original languageEnglish
Article number102701
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume85
Publication statusPublished - Jun 2024
Peer-reviewedYes

Keywords

Keywords

  • Calphad thermodynamics, Ce[sbnd]Ni[sbnd]H, DFT, Metal hydrides