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Molecules 2015, 20(10), 19540-19553; doi:10.3390/molecules201019540

Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O2 and O Adsorption: A First-Principles Investigation

School of Chemistry and State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China
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Academic Editor: Francisco Torrens
Received: 18 September 2015 / Revised: 8 October 2015 / Accepted: 16 October 2015 / Published: 27 October 2015
(This article belongs to the Section Medicinal Chemistry)
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Abstract

Taking the adsorption of CO, NO, O2 and O as probes, we investigated the electronic structure of transition metal atoms (TM, TM = Fe, Co, Ni, Cu and Zn) embedded in graphene by first-principles-based calculations. We showed that these TM atoms can be effectively stabilized on monovacancy defects on graphene by forming plausible interactions with the C atoms associated with dangling bonds. These interactions not only give rise to high energy barriers for the diffusion and aggregation of the embedded TM atoms to withstand the interference of reaction environments, but also shift the energy levels of TM-d states and regulate the reactivity of the embedded TM atoms. The adsorption of CO, NO, O2 and O correlates well with the weight averaged energy level of TM-d states, showing the crucial role of interfacial TM-C interactions on manipulating the reactivity of embedded TM atoms. These findings pave the way for the developments of effective monodispersed atomic TM composites with high stability and desired performance for gas sensing and catalytic applications. View Full-Text
Keywords: graphene; defects; transition metal; single atom catalysis; CO oxidation graphene; defects; transition metal; single atom catalysis; CO oxidation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Chu, M.; Liu, X.; Sui, Y.; Luo, J.; Meng, C. Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O2 and O Adsorption: A First-Principles Investigation. Molecules 2015, 20, 19540-19553.

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