Demagnetizing Ferromagnetic Catalysts to the Sabatier Optimal of Haber–Bosch Process
Achieving the Sabatier optimal of a chemical reaction has been the central topic in heterogeneous catalysis for a century. However, this ultimate goal was greatly hindered in previous catalyst design strategies since the active sites indeed changed. Fortunately, the magneto-catalytic effect (MCE) provides a promising solution to this long-standing challenge. Recent research suggests that the performance of ferromagnetic catalysts is capable to be promoted without changing its chemical structure. Herein, we use time-dependent density functional perturbation theory (TDDFPT) calculations to eluci... Mehr ...
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Dokumenttyp: | Text |
Erscheinungsdatum: | 2024 |
Schlagwörter: | Biophysics / Biochemistry / Biological Sciences not elsewhere classified / using ammonia synthesis / recent research suggests / promoted without changing / sabatier optimal catalyst / genuine sabatier optimal / demagnetizing ferromagnetic catalysts / sabatier optimal / ferromagnetic catalysts / use time / underexcavated phenomenon / ultimate goal / standing challenge / promising solution / partially demagnetized / new avenue / model reaction / heterogeneous catalysis / greatly hindered / ferromagnet could / design high / chemical structure / chemical reaction / central topic / catalytic effect |
Sprache: | unknown |
Permalink: | https://search.fid-benelux.de/Record/base-28829276 |
Datenquelle: | BASE; Originalkatalog |
Powered By: | BASE |
Link(s) : | https://doi.org/10.1021/jacsau.3c00785.s001 |
Achieving the Sabatier optimal of a chemical reaction has been the central topic in heterogeneous catalysis for a century. However, this ultimate goal was greatly hindered in previous catalyst design strategies since the active sites indeed changed. Fortunately, the magneto-catalytic effect (MCE) provides a promising solution to this long-standing challenge. Recent research suggests that the performance of ferromagnetic catalysts is capable to be promoted without changing its chemical structure. Herein, we use time-dependent density functional perturbation theory (TDDFPT) calculations to elucidate that a partially demagnetized (DM) ferromagnet could be a Sabatier optimal catalyst. Using ammonia synthesis as the model reaction, we determined the activity of Cobalt at each DM state by including the magnetic thermal excitations via magnon analysis, making the 55% DM Co to the genuine Sabatier optimal. As an essential but underexcavated phenomenon in heterogeneous catalysis, the MCE will open a new avenue to design high-performance catalysts.