{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T13:12:12Z","timestamp":1789996332571,"version":"4.0.1"},"reference-count":39,"publisher":"Oxford University Press (OUP)","issue":"17","license":[{"start":{"date-parts":[[2026,7,9]],"date-time":"2026-07-09T00:00:00Z","timestamp":1783555200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2021YFA1500702"],"award-info":[{"award-number":["2021YFA1500702"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22425207"],"award-info":[{"award-number":["22425207"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22402186"],"award-info":[{"award-number":["22402186"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009037","name":"Clean Energy Institute","doi-asserted-by":"publisher","award":["YIICE E411050316"],"award-info":[{"award-number":["YIICE E411050316"]}],"id":[{"id":"10.13039\/100009037","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011202","name":"State Key Laboratory of Catalysis","doi-asserted-by":"publisher","award":["2024SKL-A-016"],"award-info":[{"award-number":["2024SKL-A-016"]}],"id":[{"id":"10.13039\/501100011202","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002979","name":"DICP","doi-asserted-by":"publisher","award":["I202314"],"award-info":[{"award-number":["I202314"]}],"id":[{"id":"10.13039\/501100002979","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002979","name":"DICP","doi-asserted-by":"publisher","award":["I202425"],"award-info":[{"award-number":["I202425"]}],"id":[{"id":"10.13039\/501100002979","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002367","name":"Chinese Academy of Sciences","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002367","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,7]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>Electrochemical nitric oxide (NO) reduction reaction (eNORR) has emerged as a promising route for the synthesis of green ammonia. Fe was observed experimentally with great activity and selectivity for eNORR to ammonia. However, we found that electrochemical performance over iron is not due to its intrinsic activity, but from an adaptive capability of self-single-atomization in operando conditions. We first performed Grand Canonical Monte Carlo simulations driven by a machine learning potential, where we explored \u223c2.5 million possible active structures and their evolution with increasing electrode potential. Microkinetic modeling indicates that Fe surface will be predominantly covered by adsorbed N* species in reaction, resulting in the formation of FeNx motifs by self-single-atomization. Statistical results indicate that the top sites of isolated FeNx motifs contribute higher activity of ammonia synthesis than bridge and hollow sites. Furthermore, based on the self-single-atomized active sites, we reproduced and rationalized the variation trends of experimental Faradaic efficiency of different products with electrode potential, verifying the reliability of the proposed active sites herein. Hence, we propose to make use of the self-single-atomization capability of catalysts under working conditions to construct active sites beyond ammonia synthesis.<\/jats:p>","DOI":"10.1093\/nsr\/nwag417","type":"journal-article","created":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T11:54:07Z","timestamp":1783511647000},"source":"Crossref","is-referenced-by-count":0,"title":["Self-single-atomization of active sites in electrochemical ammonia synthesis unveiled by machine learning potential"],"prefix":"10.1093","volume":"13","author":[{"given":"Jun","family":"Long","sequence":"first","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023 ,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chenyu","family":"Yang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023 ,","place":["China"]},{"name":"University of Chinese Academy of Sciences , Beijing 100049 ,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huan","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023 ,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hao","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023 ,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianping","family":"Xiao","sequence":"additional","affiliation":[{"name":"State Key Laboratory 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