Hydrogen storage in clathrate hydrates via the synergistic effect of 1,3-DIOX and SDBS: a combined experimental and molecular simulation study

The first simulation of adding surfactants to mixed H 2 hydrates was conducted. • Hydrophilic groups of SDBS affect the local arrangement of water molecules. • H 2 /1,3-DIOX hydrate growth can be augmented with 0.3 wt% SDBS. One comparatively safe way to store hydrogen is via hydrogen clathrate hydrates. However, advancements in hydrogen hydrate technology have been hindered by difficulties in attaining pure hydrate phases and addressing the intrinsic gas-liquid mass transfer constraints. As an efficient hydrate promoter, the regulatory effect and intrinsic mechanism of sodium dodecylbenzenesulfonate (SDBS) on hydrogen hydrate formation have not been systematically elaborated. This study combines experimental testing and molecular simulation techniques to deeply analyze the promoting effect and regulatory mechanism of SDBS on the formation of hydrogen hydrates. Molecular-level simulations revealed that the hydrophilic group -SO3 — of SDBS can effectively locally stable water clusters and reduce resistance to water mass transfer, while hydrophobic chains facilitate the transfer of mass between gas-liquid and hydrogen diffusion in solution. Under 13.2 MPa and 271.65 K condition, the gravimetric hydrogen storage capacity of the mixed unit with 0.3 wt% SDBS added increased by 36.79%, reaching 0.383 ± 0.042 wt% and t 90 decreased by 29.02%. The findings of this work provide new ideas and experimental support for the optimization of hydrogen energy storage and transportation technologies. Download: Download high-res image (240KB) Download: Download full-size image