Using periodic density functional theory combined with advanced dispersion correction schemes, the adsorption of NO, NO 2 , CO, H 2 O and CO 2 has been investigated for various cation-exchanged faujasite zeolites. In the context of preventing harmful releases from diesel engines in confined environment, our aim was to find a suitable material able to selectively trap NO, NO 2 and CO toward H 2 O and CO 2 which are also present in the exhaust gas and could inhibit adsorption of targeted species. In order to identify the most promising adsorbent materials, we have undertaken a full screening of monovalent cations which can be incorporated into the zeolite and find that Cu + presents the best adsorption selectivity, followed by Ag + . However, the analysis of the bonds stretching upon adsorption revealed that Cu + , differently from Ag + , activates the N-O bonds in NO and NO 2 , which might lead to undesirable by-products during the adsorption process.

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