posted on 2024-02-28, 14:44authored byTeng Liu, Yinghe Zhao, Tianyou Zhai
A consensus view in catalysis is that a higher density
of catalytically
active sites indicates a higher reaction rate. Using molecular dynamics
simulations capable of mimicking the electrochemical formation of
gas molecules, we herein demonstrate that this view is problematic
for electrocatalytic gas production. Our simulation results show that
a higher density of catalytic active sites does not necessarily indicate
a higher reaction ratea high density of active sites could
lead to a reduction in the rate of reaction. Further analysis reveals
that this abnormal phenomenon is ascribed to aggregation of the produced
gas molecules near catalytic sites. This work challenges the consensus
view and lays the groundwork for better developing gas-producing reaction
electrocatalysts.