A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO 2 and H 2 O

Ioannis Karamanis; Ayoub Daouli; Hubert Monnier; Marie-Antoinette Dziurla; Guillaume Maurin; Michael Badawi

doi:10.1039/d3me00044c

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A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO 2 and H 2 O

Journal article

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A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO 2 and H 2 O

Ioannis Karamanis, Ayoub Daouli, Hubert Monnier, Marie-Antoinette Dziurla, Guillaume Maurin and Michael Badawi

Molecular Systems Design & Engineering, Vol.8(9), pp.1165-1181

2023

DOI: https://doi.org/10.1039/d3me00044c

Abstract

Unlocking the selective adsorption of NO and NO 2 in presence of H 2 O in cationic zeolites: a systematic DFT screening of key questions and properties.

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Title: A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO 2 and H 2 O
Creators - without role: Ioannis Karamanis - Laboratoire de Physique et Chimie Théoriques
Ayoub Daouli - Université de Lorraine
Hubert Monnier - Institut National de Recherche et de Sécurité
Marie-Antoinette Dziurla - Université de Lorraine
Guillaume Maurin - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Michael Badawi - Université de Lorraine
Publication Details: Molecular Systems Design & Engineering, Vol.8(9), pp.1165-1181
Identifiers: 9937365509311
Academic Unit: Institut Charles Gerhardt Montpellier - ICGM
Language: English
Resource Type: Journal article
Local Fields: hal-04989598