{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,22]],"date-time":"2026-06-22T17:51:42Z","timestamp":1782150702485,"version":"3.54.5"},"reference-count":50,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2025,2,20]],"date-time":"2025-02-20T00:00:00Z","timestamp":1740009600000},"content-version":"am","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"},{"start":{"date-parts":[[2025,2,20]],"date-time":"2025-02-20T00:00:00Z","timestamp":1740009600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["No. 2440175 and No. 2349619"],"award-info":[{"award-number":["No. 2440175 and No. 2349619"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2025,4]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Recently, lithium\u2010mediated nitrogen reduction reaction (Li\u2010NRR) in nonaqueous electrolytes has proven to be an environmentally friendly and feasible route for ammonia electrosynthesis, revealing tremendous economic and social advantages over the industrial Haber\u2010Bosch process which consumes enormous fossil fuels and generates massive carbon dioxide emissions, and direct electrocatalytic nitrogen reduction reaction (NRR) which suffers from sluggish kinetics and poor faradaic efficiencies. However, reaction mechanisms of Li\u2010NRR and the role of solid electrolyte interface (SEI) layer in activating N\n                    <jats:sub>2<\/jats:sub>\n                    remain unclear, impeding its further development. Here, using electronic structure theory, we discover a nitridation\u2010coupled reduction mechanism and a nitrogen cycling reduction mechanism on lithium and lithium nitride surfaces, respectively, which are major components of SEI in experimental characterization. Our work reveals divergent pathways in Li\u2010NRR from conventional direct electrocatalytic NRR, highlights the role of surface reconstruction in improving reactivity, and sheds light on further enhancing efficiency of ammonia electrosynthesis.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202401097","type":"journal-article","created":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T03:04:41Z","timestamp":1739243081000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Revealing Mechanisms of Lithium\u2010Mediated Nitrogen Reduction Reaction from First\u2010Principles Simulations"],"prefix":"10.1002","volume":"26","author":[{"given":"Chengyu","family":"Zhou","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering Northeastern University  Boston Massachusetts 02115 United 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