Ionic liquids under confinement for gas storage: a computational study
Trinidad MÉNDEZ-MORALES1, Alejandro RIVERA-POUSA1, Hadrián MONTES-CAMPOS1, Luis M. VARELA CABO1
1University of Santiago de Compostela, Santiago de Compostela, Spain
Storing and transporting gases is of great importance for applications in health, safety, military, industry, and environment; but it presents significant technological challenges. In this field, ionic liquids (ILs) can be considered as an attractive option due to the high absorption capacity observed for several combinations of anions and cations. In particular, ILs have shown a remarkable enhancement of their nitrogen storage capacity under confinement in nanoporous carbons . On the other hand, their unique properties make ILs a suitable reaction media for electrocatalytic processes, and it has been shown that they enable the electroreduction of N2 to ammonia under ambient conditions .
In this work, we investigated the ability of a common IL to storage gases such as N2 and H2 when confined inside a carbon structure by means of molecular dynamics simulations. Specifically, the effect of the spatial restriction and low dimensionality on structural and dynamic properties such as radial distribution functions, coordination numbers and self-diffusion coefficients were analyzed.
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The financial support of the Spanish Ministry of Science and Innovation (PID2021-126148NA-I00) is gratefully acknowledged. A. R.-P. thanks the Spanish Ministry of Education for their FPU grant. T. M. M. acknowledges her contract funded by the pilot program of the USC for the recruitment of distinguished research personnel—call 2021 under the agreement between the USC and the Santander Bank for 2021–2024. H.M.C. thanks the USC for his “Convocatoria de Recualificacio?n do Sistema Universitario Espan?ol-Margarita Salas” postdoctoral grant under the Plan de Recuperacio?n Transformacio?n” program funded by the Spanish Ministry of Universities with European Union’s NextGenerationEU funds. Facilities provided by the Galician Supercomputing Centre (CESGA) are also acknowledged.