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Role of Chemical Structure of Support in Enhancing the Catalytic Activity of a Single Atom Catalyst Toward NRR: A Computational Study

Using the periodic density functional theory–based methodology, we propose a potential catalytic system for dinitrogen activation, viz., single metal atoms (Mo, Fe, and V) supported on graphene-based sheets. Graphene-based sheets show an excellent potential toward the anchoring of single atoms on th...

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Detalles Bibliográficos
Autores principales:	Senthamaraikannan, Thillai Govindaraja, Kaliaperumal, Selvaraj, Krishnamurty, Sailaja
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8455884/ https://www.ncbi.nlm.nih.gov/pubmed/34568282 http://dx.doi.org/10.3389/fchem.2021.733422

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