jz9b01796_si_001.pdf (104.53 kB)
Shift of the Optimum Binding Energy at Higher Rates of Catalysis
journal contribution
posted on 2019-10-17, 14:39 authored by Hideshi Ooka, Ryuhei NakamuraThe binding energy between the catalyst
and the reactant is considered
to be the primary descriptor of catalytic activity. Therefore, identifying
the optimum binding energy that would yield maximum activity is fundamentally
important for the development of efficient catalysts. Here, we show
analytically how the binding energy that maximizes the activity at
large reaction rates, i.e., the operating conditions of catalysis,
may deviate from the traditional understanding obtained near equilibrium.
This shift can be on the order of 0.5 eV, which is easily sufficient
for the optimum material to change. This binding energy shift is consistent
with experimental observations in the literature, suggesting that
a reinvestigation of materials previously considered to be inactive
may be necessary.