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Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene

Abstract

The formation geometries, electronic structures and catalytic properties of two Fe dopants embedded monovacancy and divacancy graphene sheets (2Fe-MG and 2Fe-DG) are systemically investigated by using the first-principles calculations. It is found that the 2Fe-DG configuration is slightly more stable than that of 2Fe-MG sheet and two doped Fe atoms in graphene (2Fe-graphene) as active sites can regulate the stability of gas molecules. Besides, the adsorption of O2 and CO molecules can modulate the electronic and magnetic properties of 2Fe-graphene systems. Moreover, the adsorption behaviors of reactants can determine the reaction pathway and energy barrier for catalytic oxidation of CO reaction. On the 2Fe-graphene substrates, the adsorption decomposition of O2 molecule (˂ 0.20 eV) and followed the Eley-Rideal (ER) reactions (2Oads + 2CO → CO2) (˂ 0.60 eV) have small energy barriers. In comparison, the formation of CO3 complex is quite stable and need to overcome the higher energy barriers (˃ 0.90 eV). Hence, the dissociated reaction O2 as an initial step is an energetically more favorable process. These results provide valuable guidance to design the functionalized graphene-based devices.

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Publication details

The article was received on 20 Aug 2017, accepted on 06 Sep 2017 and first published on 08 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05683D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene

    Y. Tang, H. Chai, W. Chen, X. Cui, Y. Ma, M. Zhao and X. Dai, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05683D

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