The rising need to develop novel technologies in response to a changing climate and to meet our energy motivate the advancement of compressed fluid storage approaches in subsurface environments. Specific examples include the storage and recovery of hydrogen as an approach to address renewable energy storage shortages and the storage of carbon dioxide in geologic reservoirs in the interest of the climate. One of the key knowledge gaps in advancing safe storage of compressed fluids is the uncertainties underlying the chemical mechanisms by which the injected fluids remain stored in subsurface environments. To address these knowledge gaps, we investigate gas storage mechanisms in silica, alumino-silicate, and carbonate materials that are abundant in subsurface geologic environments using computational molecular scale models including classical and ab initio molecular dynamics simulations and density functional theory (DFT), ab initio molecular dynamics simulations. The influence of solid interface (e.g., silica, alumino-silicate, carbonate) interfaces and pore sizes ranging from 1 nm to 10 nm on the physico-chemical interactions are discussed. These studies provide insights into the chemical mechanisms underlying compressed fluid storage in subsurface geologic environments. capacity of H2 and CO2 under different conditions that have vital energetic and environmental considerations.

Probing hydrogen and carbon dioxide interactions at silica, alumino-silicate, and carbonate interfaces for compressed fluid storage

ACS Fall 2021

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