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000079777 005__ 20230914083236.0
000079777 0247_ $$2doi$$a10.1002/cphc.201800633
000079777 0248_ $$2sideral$$a108036
000079777 037__ $$aART-2018-108036
000079777 041__ $$aeng
000079777 100__ $$0(orcid)0000-0001-6089-6126$$aMunarriz, J.$$uUniversidad de Zaragoza
000079777 245__ $$aOn the Role of Ferromagnetic Interactions in Highly Active Mo-Based Catalysts for Ammonia Synthesis
000079777 260__ $$c2018
000079777 5060_ $$aAccess copy available to the general public$$fUnrestricted
000079777 5203_ $$aReactions involving nitrogen fixation and transfer are of great industrial interest. In this regard, unveiling all the physical principles that determine their activity would be enormously beneficial for the rational design of novel catalysts with improved performance. Within this context, this work explores the activity of bulk molybdenum-based transition metal nitrides in ammonia synthesis. Our results highlight that the most active compositions show increasing ferromagnetism in the metal–nitrogen bonds, which constitute the active sites. We observe that the total spin accumulated in the bonds at the active sites is a physically meaningful descriptor to discriminate optimum catalysts. Higher activities are associated with ferromagnetic phases, and the underlying reason is an enhanced overlapping of the electronic wavefunctions; which also make the reaction steps spin-sensitive. These finding provides strong evidence of the general influence of electrons magnetic moment in catalysis, being part of the specific field of spintro-catalysis.
000079777 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E07$$9info:eu-repo/grantAgreement/ES/MEC/FPU14-06003$$9info:eu-repo/grantAgreement/ES/MINECO/CTQ2015-67366-P
000079777 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000079777 590__ $$a3.077$$b2018
000079777 591__ $$aPHYSICS, ATOMIC, MOLECULAR & CHEMICAL$$b10 / 36 = 0.278$$c2018$$dQ2$$eT1
000079777 591__ $$aCHEMISTRY, PHYSICAL$$b63 / 147 = 0.429$$c2018$$dQ2$$eT2
000079777 592__ $$a1.08$$b2018
000079777 593__ $$aPhysical and Theoretical Chemistry$$c2018$$dQ1
000079777 593__ $$aAtomic and Molecular Physics, and Optics$$c2018$$dQ1
000079777 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000079777 700__ $$0(orcid)0000-0001-5823-7965$$aPolo, V.$$uUniversidad de Zaragoza
000079777 700__ $$aGracia, J.
000079777 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000079777 773__ $$g19 (2018), 1-6$$pChemphyschem$$tCHEMPHYSCHEM$$x1439-4235
000079777 8564_ $$s438036$$uhttps://zaguan.unizar.es/record/79777/files/texto_completo.pdf$$yVersión publicada
000079777 8564_ $$s119341$$uhttps://zaguan.unizar.es/record/79777/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000079777 909CO $$ooai:zaguan.unizar.es:79777$$particulos$$pdriver
000079777 951__ $$a2023-09-13-10:46:09
000079777 980__ $$aARTICLE