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  The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111)

Bonati, L., Polino, D., Pizzolitto, C., Biasi, P., Eckert, R., Reitmeier, S., et al. (2023). The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111). Proceedings of the National Academy of Sciences of the United States of America, 120(50): e231302312. doi:10.1073/pnas.2313023120.

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bonati-et-al-2023-the-role-of-dynamics-in-heterogeneous-catalysis-surface-diffusivity-and-n2-decomposition-on-fe(111).pdf (Verlagsversion), 28MB
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 Urheber:
Bonati , Luigi, Autor
Polino, Daniela, Autor
Pizzolitto, Cristina, Autor
Biasi, Pierdomenico, Autor
Eckert, Rene, Autor
Reitmeier, Stephan, Autor
Schlögl, Robert1, Autor           
Parrinello, Michele, Autor
Affiliations:
1Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              

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 Zusammenfassung: Dynamics has long been recognized to play an important role in heterogeneous catalytic processes. However, until recently, it has been impossible to study their dynamical behavior at industry-relevant temperatures. Using a combination of machine learning potentials and advanced simulation techniques, we investigate the cleavage of the N2 triple bond on the Fe(111) surface. We find that at low temperatures our results agree with the well-established picture. However, if we increase the temperature to reach operando conditions, the surface undergoes a global dynamical change and the step structure of the Fe(111) surface is destabilized. The catalytic sites, traditionally associated with this surface, appear and disappear continuously. Our simulations illuminate the danger of extrapolating low-temperature results to operando conditions and indicate that the catalytic activity can only be inferred from calculations that take dynamics fully into account. More than that, they show that it is the transition to this highly fluctuating interfacial environment that drives the catalytic process.

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Sprache(n): eng - English
 Datum: 2023-07-302023-10-182023-12-072023-12-07
 Publikationsstatus: Erschienen
 Seiten: 11
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1073/pnas.2313023120
 Art des Abschluß: -

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Titel: Proceedings of the National Academy of Sciences of the United States of America
  Andere : PNAS
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Washington, D.C. : National Academy of Sciences
Seiten: 11 Band / Heft: 120 (50) Artikelnummer: e231302312 Start- / Endseite: - Identifikator: ISSN: 0027-8424
CoNE: https://pure.mpg.de/cone/journals/resource/954925427230