Rapid decarbonization efforts rely on technologies to store H2 in engineered materials and subsurface environments. Reliable storage and recovery of H2 from subsurface environments is dependent on the solvation, dynamics, and energetic interactions of H2. To resolve key knowledge gaps and open research questions associated with the physical and chemical interactions of H2 with materials relevant in subsurface geologic materials, this study explores the molecular scale basis of hydrogen structure, dynamics, and energetic interactions in water-free (unhydrated) and water-filled (hydrated) silica, calcite, and kaolinite mesopores using density functional theory calculations and classical molecular dynamics simulations. The structure and dynamics of hydrogen in confined water and water-surface interface are unraveled to link H2 uptake capacity to the role of H2-pore wall interactions and the solvation of H2 in pressurized environments. The findings of this study resolve the roles of fluid-solid and fluid-fluid interfaces in subsurface environments relevant to advancing large-scale underground H2 storage.

Structure and transport of pressurized H2 confined in silica, calcite, and kaolinite nanopores

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.