CO₂ hydration at the air-water interface: A surface-mediated "in-and-out" mechanism.

ABSTRACT: An understanding of the CO₂ + H₂O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this reaction has been investigated extensively in the condensed phase, its mechanism at the air-water interface remains elusive, leaving uncertain the contribution that surface-adsorbed CO₂ makes to the overall acidification reaction. In this study, we employ machine-learned potentials trained to various levels of theory to provide a molecular-level understanding of CO₂ hydration at the air-water interface. We show that reaction at the interface follows a surface-mediated "in-and-out" mechanism: CO₂ diffuses into t

SUBMITTER: Brookes SGH 

PROVIDER: S-EPMC12402993 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature