Water in PHI Nanopores: Modeling Adsorption, Solvent Structure, and Thermodynamics.
Journal
ACS omega
ISSN: 2470-1343
Titre abrégé: ACS Omega
Pays: United States
ID NLM: 101691658
Informations de publication
Date de publication:
25 Jul 2023
25 Jul 2023
Historique:
received:
12
05
2023
accepted:
26
06
2023
medline:
31
7
2023
pubmed:
31
7
2023
entrez:
31
7
2023
Statut:
epublish
Résumé
We modeled the uptake of water molecules into the nanopores of potassium-polyheptazineimide (K-PHI), a 2D covalent material that is one of the best water-splitting photocatalysts to date possessing experimentally reported strong water binding. In the current models, we find that first water molecules are bound with -94.5 kJ/mol, i.e., twice the cohesion energy of water and one of the highest adsorption enthalpies reported so far. This strong binding proceeds unexpectedly on a similar enthalpy level until the pore is filled, while the binding strength is passed through a conjugated water network. The tight binding is also expressed in calculated, strongly shortened O-O distances, which are on average about 5% shorter than in bulk water, which corresponds to a much higher water density, for a 2D structure above 1.1 g/ cm
Identifiants
pubmed: 37521651
doi: 10.1021/acsomega.3c03308
pmc: PMC10373457
doi:
Types de publication
Journal Article
Langues
eng
Pagination
26526-26532Informations de copyright
© 2023 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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