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The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions
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SYSNO ASEP 0583648 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions Author(s) Cassone, G. (IT)
Saija, F. (IT)
Šponer, Jiří (BFU-R) RID, ORCID
Shaik, S. (IL)Number of authors 4 Source Title Journal of Physical Chemistry Letters. - : American Chemical Society - ISSN 1948-7185
Roč. 14, č. 35 (2023), s. 7808-7813Number of pages 6 s. Publication form Print - P Language eng - English Country US - United States Keywords electric-fields ; catalysis Subject RIV CF - Physical ; Theoretical Chemistry OECD category Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Method of publishing Open access Institutional support BFU-R - RVO:68081707 UT WOS 001127024900001 EID SCOPUS 85170041039 DOI 10.1021/acs.jpclett.3c01810 Annotation Among the many prototypical acid-base systems, ammonia aqueous solutions hold a privileged place, owing to their omnipresence in various planets and their universal solvent character. Although the theoretical optimal water-ammonia molar ratio to form NH4+ and OH- ion pairs is 50:50, our ab initio molecular dynamics simulations show that the tendency of forming these ionic species is inversely (directly) proportional to the amount of ammonia (water) in ammonia aqueous solutions, up to a water-ammonia molar ratio of similar to 75:25. Here we prove that the reactivity of these liquid mixtures is rooted in peculiar microscopic patterns emerging at the H-bonding scale, where the highly orchestrated motion of 5 solvating molecules modulates proton transfer events through local electric fields. This study demonstrates that the reaction of water with NH3 is catalyzed by a small cluster of water molecules, in which an H atom possesses a high local electric field, much like the effect observed in catalysis by water droplets [PNAS2023, 120 ,e2301206120]. Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2024 Electronic address https://pubs.acs.org/doi/10.1021/acs.jpclett.3c01810
Number of the records: 1