---
res:
  bibo_abstract:
  - Physical catalysts often have multiple sites where reactions can take place. One
    prominent example is single-atom alloys, where the reactive dopant atoms can preferentially
    locate in the bulk or at different sites on the surface of the nanoparticle. However,
    ab initio modeling of catalysts usually only considers one site of the catalyst,
    neglecting the effects of multiple sites. Here, nanoparticles of copper doped
    with single-atom rhodium or palladium are modeled for the dehydrogenation of propane.
    Single-atom alloy nanoparticles are simulated at 400–600 K, using machine learning
    potentials trained on density functional theory calculations, and then the occupation
    of different single-atom active sites is identified using a similarity kernel.
    Further, the turnover frequency for all possible sites is calculated for propane
    dehydrogenation to propene through microkinetic modeling using density functional
    theory calculations. The total turnover frequencies of the whole nanoparticle
    are then described from both the population and the individual turnover frequency
    of each site. Under operating conditions, rhodium as a dopant is found to almost
    exclusively occupy (111) surface sites while palladium as a dopant occupies a
    greater variety of facets. Undercoordinated dopant surface sites are found to
    tend to be more reactive for propane dehydrogenation compared to the (111) surface.
    It is found that considering the dynamics of the single-atom alloy nanoparticle
    has a profound effect on the calculated catalytic activity of single-atom alloys
    by several orders of magnitude.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Rhys
      foaf_name: Bunting, Rhys
      foaf_surname: Bunting
      foaf_workInfoHomepage: http://www.librecat.org/personId=91deeae8-1207-11ec-b130-c194ad5b50c6
    orcid: 0000-0001-6928-074X
  - foaf_Person:
      foaf_givenName: Felix
      foaf_name: Wodaczek, Felix
      foaf_surname: Wodaczek
      foaf_workInfoHomepage: http://www.librecat.org/personId=8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
    orcid: 0009-0000-1457-795X
  - foaf_Person:
      foaf_givenName: Tina
      foaf_name: Torabi, Tina
      foaf_surname: Torabi
  - foaf_Person:
      foaf_givenName: Bingqing
      foaf_name: Cheng, Bingqing
      foaf_surname: Cheng
      foaf_workInfoHomepage: http://www.librecat.org/personId=cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
    orcid: 0000-0002-3584-9632
  bibo_doi: 10.1021/jacs.3c04030
  bibo_issue: '27'
  bibo_volume: 145
  dct_date: 2023^xs_gYear
  dct_identifier:
  - UT:001020623900001
  dct_isPartOf:
  - http://id.crossref.org/issn/0002-7863
  - http://id.crossref.org/issn/1520-5126
  dct_language: eng
  dct_publisher: American Chemical Society@
  dct_subject:
  - Colloid and Surface Chemistry
  - Biochemistry
  - General Chemistry
  - Catalysis
  dct_title: 'Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation
    of propane@'
  fabio_hasPubmedId: '37390457'
...