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

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.