Ammonia free catalytic reduction of nitric oxide on Ni-embedded graphene nanostructure: A density functional theory investigation

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dc.contributor.authorGenc, Ali Emre
dc.contributor.authorAkca, Aykan
dc.contributor.authorKaraman, Ceren
dc.contributor.authorCamarada, Maria B.
dc.contributor.authorDragoi, Elena-Niculina
dc.date.accessioned2025-01-20T20:14:10Z
dc.date.available2025-01-20T20:14:10Z
dc.date.issued2023
dc.description.abstractIn this study, the catalytic reduction reaction of NO (directly) without the presence of ammonia (NH3) was studied on the Ni-embedded graphene (Ni@GN) layer using periodic Density Functional Theory (DFT) calculations. Ni-embedded graphene surface can be synthesized experimentally and it is predicted that it will cost much less than single crystal surfaces due to the economic usage of the transition metal atoms. First of all, by optimizing the geometric structure of the Ni@GN layer, crucial geometric features and electron density differences (EDD) were obtained. Based on the different adsorption configurations of NO molecule, the reduction reaction was investigated by Langmuir-Hinshelwood (L-H) and Eley-Rideal (E-R) based mechanisms. Finally, N2O degradation was analyzed in detail. It is shown that the Eley-Rideal model is a more dominant mechanism on the Ni@GN surface than the other model. In addition, all proposed reaction pathways for NO reduction are exothermic. This information can be used for the research and development of graphene-based materials for NO reduction; paves the way for finding new Ni-based catalysts based on active single transition metal atom embedded on different kind of defects.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.mcat.2023.113119
dc.identifier.issn2468-8231
dc.identifier.urihttps://doi.org/10.1016/j.mcat.2023.113119
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/92176
dc.identifier.wosidWOS:000993520300001
dc.language.isoen
dc.revistaMolecular catalysis
dc.rightsacceso restringido
dc.subjectNickel-embedded graphene
dc.subjectSingle-atom catalysis
dc.subjectDFT
dc.subjectNO reduction
dc.subject.ods13 Climate Action
dc.subject.odspa13 Acción por el clima
dc.titleAmmonia free catalytic reduction of nitric oxide on Ni-embedded graphene nanostructure: A density functional theory investigation
dc.typeartículo
dc.volumen541
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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