Nanoconfinement facilitates reactions of carbon dioxide in supercritical water.

ABSTRACT: The reactions of CO₂ in water under extreme pressure-temperature conditions are of great importance to the carbon storage and transport below Earth's surface, which substantially affect the carbon budget in the atmosphere. Previous studies focus on the CO₂(aq) solutions in the bulk phase, but underground aqueous solutions are often confined to the nanoscale, and nanoconfinement and solid-liquid interfaces may substantially affect chemical speciation and reaction mechanisms, which are poorly known on the molecular scale. Here, we apply extensive ab initio molecular dynamics simulations to study aqueous carbon solutions nanoconfined by graphene and stishovite (SiO₂) at 10 GPa and 1000 ~ 1400 K. We find that CO₂(aq) reacts more in nanoconfinement th

SUBMITTER: Stolte N 

PROVIDER: S-EPMC9547913 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature