The influence of solvent on surface adsorption and desorption
arxiv(2024)
摘要
The adsorption and desorption of reactants and products from a solid surface
is essential for achieving sustained surface chemical reactions. At a
liquid-solid interface, these processes can involve the collective
reorganization of interfacial solvent molecules in order to accommodate the
adsorbing or desorbing species. Identifying the role of solvent in adsorption
and desorption is important for advancing our understanding of surface chemical
rates and mechanisms and for enabling the rational design and optimization of
surface chemical systems. In this manuscript we use all-atom molecular dynamics
simulation and transition path sampling to identify water's role in the
desorption of CO from a Pt(100) surface in contact with liquid water. We
demonstrate that the solvation of CO, as quantified by the water coordination
number, is an essential component of the desorption reaction coordinate. We use
meta dynamics to compute the desorption free energy surface and conclude based
on its features that desorption proceeds via a two-step mechanism whereby the
final detachment of CO from the surface is preceded by the formation of a
nascent solvation shell.
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