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Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

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Abstract

By means of density functional theory (DFT) computations, we systemically investigated CO/O2 adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer anchored on a C2N monolayer (Cu2@C2N), and we compared it with its monometallic counterpart Cu1@C2N. The Cu dimer could be stably embedded into the porous C2N monolayer. The reactions between the adsorbed O2 and CO via both bi-molecular and tri-molecular Langmuir–Hinshelwood (L–H) and Eley–Rideal (E–R) mechanisms were comparably studied, and we found that the bi-atom catalyst Cu2@C2N possessed superior performance toward CO oxidation as compared to the single-atom catalyst Cu1@C2N. Our comparative study suggested that the newly predicted bi-atom catalyst, i.e., a copper dimer anchored on a suitable support is highly active for CO oxidation, which can provide a useful guideline for further developing highly effective and low-cost green nanocatalysts.

Graphical abstract: Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

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Publication details

The article was received on 25 Apr 2018, accepted on 27 Jul 2018 and first published on 27 Jul 2018


Article type: Paper
DOI: 10.1039/C8NR03394C
Citation: Nanoscale, 2018, Advance Article
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    Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

    F. Li and Z. Chen, Nanoscale, 2018, Advance Article , DOI: 10.1039/C8NR03394C

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