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@ARTICLE{Degerman:629827,
      author       = {Degerman, David and Lömker, Patrick and Soldemo, Markus
                      and Garcia Martinez, Fernando and Engel, Robin and Beye,
                      Martin and Nilsson, Anders},
      title        = {{S}pectroscopic {S}urvey of {S}electivity {T}rends in
                      {S}yngas {C}onversion over {S}ingle {C}rystal {C}atalysts},
      journal      = {The journal of physical chemistry / C},
      volume       = {129},
      number       = {22},
      issn         = {1932-7447},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {PUBDB-2025-01826},
      pages        = {10107 - 10115},
      year         = {2025},
      abstract     = {The sustainability transition of the chemical industry
                      hinges on the educated design of catalysts for reactions
                      such as the CO hydrogenation, optimizing the materials for
                      selectivity toward valuable products. So far, theoretical
                      models have been used to predict reaction selectivity from
                      the competition of elementary surface processes. Here, we
                      provide an in situ experimental view of surface adsorbates
                      during CO hydrogenation. We compare X-ray photoelectron
                      spectra acquired at reaction conditions (200–325 °C, 150
                      mbar) over single crystals of Fe, Rh, Ni, Co, and Cu and
                      infer which elementary steps decide the product
                      distribution. We find that the chemisorption energies of C
                      and O, as often used descriptors for catalytic activity,
                      qualitatively predict the rate-limiting steps. They fail,
                      although when reaction-induced carburization occurs on Ni
                      and Fe, steering the selectivity toward methanation on Ni
                      and hydrocarbon chain growth on Fe. For the noncarburized Co
                      and Rh we show how the adsorbate distribution and the oxygen
                      chemisorption energy allow for oxygenate production on Rh,
                      but hydrocarbon chain growth on stepped Co. Ultimately, we
                      show how in situ experiments provide a chemical and
                      mechanistic understanding of CO hydrogenation selectivity,
                      useful to tailor catalysts for a sustainable production of
                      high-value chemicals.},
      cin          = {FS DOOR-User / FS-PET-S},
      ddc          = {530},
      cid          = {$I:(DE-H253)FS_DOOR-User-20241023$ /
                      I:(DE-H253)FS-PET-S-20190712},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / FS-Proposal:
                      II-20211048 EC (II-20211048-EC) / FS-Proposal: II-20190003
                      EC (II-20190003-EC) / FS-Proposal: I-20191434 EC
                      (I-20191434-EC) / FS-Proposal: I-20200092 EC (I-20200092-EC)
                      / SWEDEN-DESY - SWEDEN-DESY Collaboration
                      $(2020_Join2-SWEDEN-DESY)$},
      pid          = {G:(DE-HGF)POF4-6G3 / G:(DE-H253)II-20211048-EC /
                      G:(DE-H253)II-20190003-EC / G:(DE-H253)I-20191434-EC /
                      G:(DE-H253)I-20200092-EC /
                      $G:(DE-HGF)2020_Join2-SWEDEN-DESY$},
      experiment   = {EXP:(DE-H253)P-P22-20150101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001492361600001},
      doi          = {10.1021/acs.jpcc.5c01914},
      url          = {https://bib-pubdb1.desy.de/record/629827},
}