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Density functional study on the CO oxidation reaction mechanism on MnN(2)-doped graphene

The CO oxidation mechanisms over three different MnN(2)-doped graphene (MnN(2)C(2): MnN(2)C(2)-hex, MnN(2)C(2)-opp, MnN(2)C(2)-pen) structures were investigated through first-principles calculations. The vacancy in graphene can strongly stabilize Mn atoms and make them positively charged, which prom...

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Detalles Bibliográficos
Autores principales:	Luo, Mingming, Liang, Zhao, Liu, Chao, Qi, Xiaopeng, Chen, Mingwei, Yang, Hui, Liang, Tongxiang
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055664/ https://www.ncbi.nlm.nih.gov/pubmed/35516928 http://dx.doi.org/10.1039/d0ra05287f

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