Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Linker Functionalization Strategy for Water Adsorption in Metal-Organic Frameworks
Δημιουργός/Συγγραφέας:	Giappa, Rafaela Maria Papadopoulos, Anastasios G [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel Tylianakis, Emmanuel Froudakis, George E.
Ημερομηνία:	2022-04-19
Γλώσσα:	Αγγλικά
ISSN:	1420-3049
DOI:	10.3390/molecules27092614
Άλλο:	35565965
Περίληψη:	Water adsorption in metal-organic frameworks has gained a lot of scientific attention recently due to the potential to be used in adsorption-based water capture. Functionalization of their organic linkers can tune water adsorption properties by increasing the hydrophilicity, thus altering the shape of the water adsorption isotherms and the overall water uptake. In this work, a large set of functional groups is screened for their interaction with water using ab initio calculations. The functional groups with the highest water affinities form two hydrogen bonds with the water molecule, acting as H-bond donor and H-bond acceptor simultaneously. Notably, the highest binding energy was calculated to be -12.7 Kcal/mol for the -OSO3H group at the RI-MP2/def2-TZVPP-level of theory, which is three times larger than the reference value. Subsequently, the effect of the functionalization strategy on the water uptake is examined on a selected set of functionalized MOF-74-III by performing Monte Carlo simulations. It was found that the specific groups can increase the hydrophilicity of the MOF and enhance the water uptake with respect to the parent MOF-74-III for relative humidity (RH) values up to 30%. The saturation water uptake exceeded 800 cm3/cm3 for all candidates, classifying them among the top performing materials for water harvesting.
Τίτλος πηγής δημοσίευσης:	Molecules (Basel, Switzerland)
Τόμος/Κεφάλαιο:	27
Τεύχος:	9
Θεματική Κατηγορία:	[EL] Χημική τεχνολογία[EN] Chemical technolgy [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Ab initio Functionalization Metal-organic frameworks Water water harvesting Adsorption Monte Carlo Method Water Metal-Organic Frameworks
EU Grant:	Reinforcement of Postdoctoral Researchers–2nd Cycle Competitiveness, Entrepreneurship and Innovation
EU Grant identifier:	MIS 5033021 MIS 5050737
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 by the authors. Licensee MDPI, Basel, Switzerland.
Όροι και προϋποθέσεις δικαιωμάτων:	This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).
Ηλεκτρονική διεύθυνση με ανοικτή πρόσβαση (link):	https://www.mdpi.com/1420-3049/27/9/2614
Σημειώσεις:	This research was co-financed by Greece and the European Union (European Social Fund—ESF) through the Operational Programme “Human Resources Development, Education and Lifelong Learning” in the context of the project “Reinforcement of Postdoctoral Researchers–2nd Cycle” (MIS 5033021), implemented by the State Scholarships Foundation (ΙΚΥ) (to A.G.P.) and by the General Secretariat for Research and Innovation (GSRT) through the Operational Program Competitiveness, Entrepreneurship and Innovation, under the call Bilateral and Multilateral RTD Cooperation Between Greece and China (project code: MIS 5050737).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο