English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Ab initio simulations are combined with in situ infrared spectroscopy tounveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metalorganic framework MOF-74-Mg. Our study uncovers---at the atomistic level---themajor factors governing the transport mechanism of these small molecules. Inparticular, we identify four key diffusion mechanisms and calculate thecorresponding diffusion barriers, which are nicely confirmed by time-resolvedinfrared experiments. We also answer a long-standing question about theexistence of secondary adsorption sites for the guest molecules, and we showhow those sites affect the macroscopic diffusion properties. Our findings areimportant to gain a fundamental understanding of the diffusion processes inthese nano-porous materials, with direct implications for the usability of MOFsin gas sequestration and storage applications.

Diffusion of Small Molecules in Metal Organic Framework Materials