% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Egger:641781,
      author       = {Egger, Felix and Mölkner, Andreas and Steffen, Julien and
                      Taccardi, Nicola and Raman, Narayanan and Zobel, Mirijam and
                      Görling, Andreas and Wasserscheid, Peter and Haumann,
                      Marco},
      title        = {{S}upported {C}atalytically {A}ctive {L}iquid {M}etal
                      {S}olutions ({SCALMS}) for {P}ropane
                      {D}ehydrogenation–{I}ntermetallic {P}hases and {L}iquid
                      {A}lloys {S}tudied by {P}air {D}istribution {F}unction
                      {A}nalysis and {D}ensity {F}unctional {T}heory},
      journal      = {Advanced science},
      volume       = {12},
      issn         = {2198-3844},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {PUBDB-2025-05191},
      pages        = {e11498},
      year         = {2025},
      abstract     = {The supported catalytically active liquid metal solution
                      (SCALMS) concept is based on catalytically active metals
                      dissolved in a low-melting-point liquid metal matrix. These
                      solid alloy particles, deposited over a high area support,
                      transform into a liquid alloy under reaction conditions. In
                      this work, GaPt SCALMS materials of varying composition are
                      investigated and focus on the change in the alloy
                      composition during preheating, the actual high temperature
                      propane dehydrogenation at 823 K, and after cool-down. X-ray
                      diffraction (XRD) is used and analyze the pair distribution
                      function (PDF) combined with density functional theory (DFT)
                      studies. Before catalysis, the Ga phase oxidizes to an
                      amorphous β-Ga2O3 phase which is likely removed during
                      activation. Refinements for all sample data before catalysis
                      confirm the presence of fcc-Pt nanoparticles. After
                      catalysis, the Pt nanoparticles convert to a GaPt2 alloy
                      phase with high structural disorder, visible in the
                      difference pair distribution function (dPDF). The
                      machine-learned force fields (ML-FF) simulations suggest
                      that GaPt2 forms at the Pt(111) interface with liquid Ga
                      through gradual Ga intercalation into the Pt crystal
                      structure. Simulations further indicate that both fcc-Pt and
                      GaPt2 are stable at temperatures up to 800 K if the Pt
                      content of the surrounding liquid is high enough.},
      cin          = {DOOR ; HAS-User},
      ddc          = {624},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / SFB 1452 MGK -
                      Integriertes Graduiertenkolleg CLINTiRTG „Wissenschaft und
                      Technologie der Katalyse“ (MGK) (457054490) / DFG project
                      G:(GEPRIS)390919832 - EXC 2186: Das Fuel Science Center –
                      Adaptive Umwandlungssysteme für erneuerbare Energie- und
                      Kohlenstoffquellen (390919832)},
      pid          = {G:(DE-HGF)POF4-6G3 / G:(GEPRIS)457054490 /
                      G:(GEPRIS)390919832},
      experiment   = {EXP:(DE-H253)P-P02.1-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1002/advs.202511498},
      url          = {https://bib-pubdb1.desy.de/record/641781},
}