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@ARTICLE{Agafonov:641779,
      author       = {Agafonov, Andrei and Pineda-Romero, Nayely and Witman,
                      Matthew D. and Enblom, Veronica and Sahlberg, Martin and
                      Nassif, Vivian and Lei, Lei and Grant, David M. and
                      Dornheim, Martin and Ling, Sanliang and Stavila, Vitalie and
                      Zlotea, Claudia},
      title        = {{P}romising {A}lloys for {H}ydrogen {S}torage in the
                      {C}ompositional {S}pace of
                      ({T}i{VN}b)$_{100–x}$({C}r,{M}o)$_x$ {H}igh {E}ntropy
                      {A}lloys},
      journal      = {ACS applied materials $\&$ interfaces},
      volume       = {17},
      number       = {29},
      issn         = {1944-8244},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PUBDB-2025-05189},
      pages        = {41991 - 42003},
      year         = {2025},
      note         = {Waiting for fulltext},
      abstract     = {This study reports on the search for the most promising
                      alloys in the compositional space of (TiVNb)80Cr20–xMox (x
                      = 5, 10, and 15) and (TiVNb)75Cr25–xMox (x = 5, 10, 15,
                      and 20) high-entropy alloys. First, data-driven machine
                      learning applied to these systems predicts that increasing
                      the Mo content destabilizes the enthalpy of the hydride
                      phases. Second, experimental and density functional theory
                      (DFT) validations were performed. The as-prepared alloys
                      have single-phase bcc lattices and rapidly absorb hydrogen
                      to form fcc-type hydrides with a high capacity between 1.6
                      and 2.0 H/M. Despite a positive effect on the thermodynamics
                      of the hydride phases, increasing the Mo content in these
                      alloys has a negative effect on the maximum capacity. The
                      cycling experiments highlight the need to balance the
                      reversible capacity, cycle life, and crystalline stabilities
                      of these phases. Therefore, considering all these results,
                      the most promising alloy with trade-off properties within
                      the targeted compositional space has been identified to be
                      (TiVNb)75Cr5Mo20 that shows a maximum capacity of 2.6 wt
                      $\%$ (1.8 H/M), a reasonable enthalpy of hydride formation
                      (−38.6 kJ/mol H2), and a notable gravimetric reversible
                      capacity of 1.42 wt $\%$ at room temperature. To identify
                      the most promising high-entropy alloys for this application,
                      integrated machine learning predictions followed by
                      experimental and DFT validations proved to be an effective
                      strategy.},
      cin          = {DOOR ; HAS-User},
      ddc          = {600},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / SWEDEN-DESY -
                      SWEDEN-DESY Collaboration $(2020_Join2-SWEDEN-DESY)$},
      pid          = {G:(DE-HGF)POF4-6G3 / $G:(DE-HGF)2020_Join2-SWEDEN-DESY$},
      experiment   = {EXP:(DE-H253)P-P02.1-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acsami.5c08574},
      url          = {https://bib-pubdb1.desy.de/record/641779},
}