posted on 2023-11-16, 09:04authored byDavid S. Rivera Rocabado, Mika Aizawa, Takayoshi Ishimoto
Accurately predicting catalyst performance based on theoretical
models is crucial for the rapid and cost-effective design of materials
with specific catalytic functions and enhanced durability. In this
study, we investigate the interaction and activation of CO on isolated
Ru nanoparticles of varying sizes, approximated by adsorption energies
and vibrational frequencies, respectively. By employing a linear combination
of the nanoparticles’ geometric and electronic properties prior
to the CO interaction, we describe the CO interaction and activation.
Through rigorous validation, we demonstrate the reliability of the
models and their ability to predict the influence of the nanoparticle
size on the CO adsorption energies and vibrational frequencies. To
estimate the effect of Al2O3 as a support material
on CO adsorption and activation, we utilize the validated models,
effectively bypassing the high computational cost of density functional
theory calculations. Our findings reveal that the presence of the
support material leads to increased instability in CO adsorption,
particularly near the Ru/Al2O3 interface. Furthermore,
this study uncovers the localized effect of the support material,
shedding light on its pivotal role in facilitating CO activation and
lowering the activation energy. These insights have significant implications
for catalytic reactions, particularly those encountered in Fischer-Tropsch
reactors used for the production of synthetic liquid fuel.