Jump to main content
Jump to site search

Issue 38, 2017
Previous Article Next Article

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

Author affiliations

Abstract

The formation geometries, electronic structures and catalytic properties of monovacancy and divacancy graphene sheets with two embedded Fe dopants (2Fe-MG and 2Fe-DG) have been systematically investigated using the first-principles calculations. It was found that the configuration of 2Fe-DG is slightly more stable than that of 2Fe-MG sheets and the two doped Fe atoms in graphene (2Fe-graphene) as active sites could regulate the stability of gas molecules. In addition, the adsorption of O2 and CO molecules could modulate the electronic and magnetic properties of 2Fe-graphene systems. Moreover, the adsorption behaviors of reactants could determine the reaction pathway and energy barrier of the catalytic oxidation of CO. On the 2Fe-graphene substrates, the adsorptive decomposition of O2 molecules (<0.20 eV) and the subsequent Eley–Rideal (ER) reaction (2Oads + 2CO → CO2) (<0.60 eV) have low energy barriers. In comparison, the CO3 complex is quite stable and its formation needs to overcome a higher energy barrier (>0.90 eV). Hence, the dissociation of O2 as an initial step is an energetically more favored process. These results provide valuable guidance for the design of functionalized graphene-based devices.

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

Back to tab navigation

Supplementary files

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., 2017,19, 26369-26380
  •   Request permissions

    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, 19, 26369
    DOI: 10.1039/C7CP05683D

Search articles by author

Spotlight

Advertisements