ArticleACS nanoscience Au2026
First-Principles Molecular Dynamics Simulations of Ammonia Adsorption onto MFI Zeolite Nanosheets.
Article in ACS nanoscience Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Insights and opportunities from materials chemistry research at primarily undergraduate institutions in the U.S.Communications chemistry · 2026Review
- A Review of Ammonia (NH3) Adsorption in Porous Solids.Chemical reviews · 2026Article
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7 authors.
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Abstract
MFI zeolite nanosheet membranes are promising candidates for ammonia separation from nitrogen and hydrogen gases, yet questions remain on the origin of their high selectivity. Silanols, Si-OH, are present in high concentration at the surface of zeolite nanosheets, and force-field-based simulations indicate that surface adsorption at the silanols contributes to selectivity. Acidic silanol groups can chemically react with ammonia via transfer of a proton to form ammonium ions, which may further contribute to the ability of zeolite nanosheet membranes to separate ammonia from other gases. In this work, we used first-principles molecular dynamics techniques to simulate ammonia's behavior within stacked MFI zeolite nanosheets. We found that at 523 K and a loading corresponding to 35 bar, conditions desired for the ammonia separation, about 30% of ammonia reacts with surface silanols. Our work explored H-bonding and proton transfer within this system.
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