Enhanced N2 capture and cleavage promoted by lithium nanoparticles

Abstract

Activation of N₂ with metallic lithium is a key step of the lithium redox-mediated nitrogen reduction reaction (Li-NRR) – a process that can enable practical ammonia electrosynthesis under mild conditions. Our present DFT study revealed that N₂ capture and N≡N bond cleavage is substantially enhanced on and within Li⁰ nanoparticles as compared to bulk slabs. This behaviour is not limited to single-molecule adsorption but is also observed during the successive capture of additional N₂ molecules. The results presented herein might assist in the design of higher performance Li-NRR systems.