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- W2736279074 abstract "Nitrogen binding in open structure body-centered-cubic (bcc) metals was studied to understand atomic nitrogen absorption in these systems in order to assess their feasibility as membrane materials for nitrogen separation and subsequent reactivity for ammonia production. For a metallic membrane to be feasible for this application, it must exhibit adequate solubility that allows for sufficient permeability. Using first-principle calculations it was demonstrated that nitrogen is too soluble in pure vanadium due to its strong binding in this metal (i.e., binding energy of −2.80 eV/atom), but through alloying, the binding energy may be tuned to mimic the weaker hydrogen binding exhibited in Group V metals, leading to high permeability. In particular, alloys of Ru and Mo were investigated. The Bader charge and density of states analyses showed that nitrogen binding in pure V is enhanced by the electrostatic and covalent interaction between nitrogen and surrounding V atoms, whereas repulsive interaction with an ..." @default.
- W2736279074 created "2017-07-21" @default.
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- W2736279074 date "2017-07-31" @default.
- W2736279074 modified "2023-10-18" @default.
- W2736279074 title "Theoretical Study of Nitrogen Absorption in Metals" @default.
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- W2736279074 doi "https://doi.org/10.1021/acs.jpcc.7b05315" @default.
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