posted on 2024-03-12, 13:06authored byGaomou Xu, Licheng Sun, Tao Wang
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.