Facilitated Dissociation of Water in the Presence of Lithium Metal at Ambient Temperature as a Requisite for Lithium–Gas Reactions

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)16016-16022
Journal / PublicationJournal of Physical Chemistry C
Issue number28
Online published18 Jun 2018
Publication statusPublished - 19 Jul 2018


The high reactivity of lithium with gas molecules under ambient conditions plays a key role, negative or positive, depending on the purpose, in its wide applications. However, the underlying mechanism is still unclear. A facilitated dissociation of water in the presence of lithium (Li) under ambient conditions is revealed using molecular simulations. The subsequent reactions with other gases are investigated to elucidate the role of water in enabling lithium–gas reactions. The in-depth understanding of controlled lithium reactively opens up a new avenue of designing highly selective gas separation processes. A controlled exclusive reaction of lithium with nitrogen in the nitrogen/methane mixture would provide infinite selectivity of nitrogen over methane, revolutionizing the natural gas purification industry.