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Here, density functional theory calculations are employed to investigate hydrazine formation at electrochemically formed single-atom centers on 14 carbide- and nitride-based MXenes (MXene-SACs). Hydrazine selectivity is assessed using three descriptors, namely the thermodynamic free-energy span Gmax(U), the kinetic descriptor G\u2021(U) associated with the N\u2013N coupling activation barrier, and the hydrazine desorption energy (\u0394Gdes) governing product release from the catalytic surface. Evaluation of Gmax(U) identifies Nb2C-, V2C-, Cr2C-, and V2N-SAC motifs as promising materials for efficient hydrazine formation. However, transition state calculations for N\u2013N coupling barriers modify the thermodynamic activity trends, as reflected by G\u2021(U), and indicate that selectivity remains generally biased toward N2 formation. A combined descriptor assessment shows that carbide-based MXene-SAC motifs, particularly V2C and Cr2C, remain the most promising hydrazine-competitive candidates due to their balanced intermediate stabilization and favorable desorption energetics, while V2N-SAC lies closest to the ideal hydrazine-selective regime in descriptor space. Overall, the descriptor-guided screening strategy provides a transferable basis for analyzing catalyst selectivity toward hydrazine formation in ammonia electro-oxidation and related catalytic systems.<\/jats:p>","DOI":"10.1021\/acsphyschemau.6c00051","type":"journal-article","created":{"date-parts":[[2026,6,25]],"date-time":"2026-06-25T23:42:46Z","timestamp":1782430966000},"page":"1131-1143","source":"Crossref","is-referenced-by-count":0,"title":["Descriptor-Based\nInsights into Hydrazine Selectivity\nin Electrochemical Ammonia Oxidation on Single-Atom Centers of MXenes"],"prefix":"10.1021","volume":"6","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5590-8839","authenticated-orcid":true,"given":"Totan","family":"Mondal","sequence":"first","affiliation":[{"name":"University of Duisburg-Essen , , Universita\u0308tsstra\u00dfe 5 , ,","place":["Essen, Germany, 45141"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2934-6075","authenticated-orcid":true,"given":"Kai S.","family":"Exner","sequence":"additional","affiliation":[{"name":"University of Duisburg-Essen , , Universita\u0308tsstra\u00dfe 5 , ,","place":["Essen, Germany, 45141"]},{"name":"Cluster of Excellence RESOLV , ,","place":["Bochum, Germany, 44801"]},{"name":"Center for Nanointegration (CENIDE) Duisburg-Essen , ,","place":["Duisburg, Germany, 47057"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,25]]},"reference":[{"issue":"35","key":"2026092310071495200_cit1","doi-asserted-by":"publisher","first-page":"13030","DOI":"10.1021\/acssuschemeng.4c02093","article-title":"Recent Advances in Ammonia Electrolysis for Sustainable\nHydrogen Generation","volume":"12","author":"Babar","year":"2024","journal-title":"ACS Sustain. 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Chem.\nSoc."},{"issue":"1","key":"2026092310071495200_cit44","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1038\/s41699-025-00610-z","article-title":"Nitrogen Embedding\nEnhances Stability\nand Activity of Single-Atom Motifs of MXenes under Anodic Polarization","volume":"9","author":"Meng","year":"2025","journal-title":"npj 2D Mater. Appl."},{"key":"2026092310071495200_cit45","doi-asserted-by":"publisher","first-page":"9589","DOI":"10.1021\/acs.jpcc.5c01252","article-title":"Stability of Single-Atom\nCenters of MXenes under Anodic Polarization Conditions","volume":"129","author":"Meng","year":"2025","journal-title":"J. Phys. Chem. C"},{"issue":"22","key":"2026092310071495200_cit46","doi-asserted-by":"publisher","first-page":"16481","DOI":"10.1039\/D5TA02220G","article-title":"Trends in Competing Oxygen and Chlorine\nEvolution Reactions over Electrochemically Formed Single-Atom Centers\nof MXenes","volume":"13","author":"Faridi","year":"2025","journal-title":"J. Mater. 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