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Issue 16, 2018
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Two-dimensional graphitic C3N5 materials: promising metal-free catalysts and CO2 adsorbents

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Abstract

Graphitic carbon nitrides (CNs) have attracted wide attention because of their unique physical and chemical properties. However, the extended applications of amorphous CNs are limited due to their non-porous nature. In this work, a two-dimensional graphite-like CN material, g-C3N5, with a crystalline porous structure as well as high nitrogen content, is proposed. The optical, electronic and catalytic properties of g-C3N5 have been investigated systematically by using the density functional theory. Results indicate that the visible-light absorption region of g-C3N5 is broadened significantly, and its catalytic activity in the oxygen reduction reaction (ORR) is enhanced greatly, compared to other graphitic CN materials. Furthermore, grand canonical Monte Carlo calculations indicate that g-C3N5 exhibits preferable affinity for CO2 due to the intrinsic basicity of the CN material, and therefore shows notable adsorption selectivity of CO2/H2 (SCO2/H2 = 50) and CH4/H2 (SCH4/H2 = 11) at 298 K. In addition, molecular dynamic simulations reveal that the self-diffusivities of CO2, CH4 and H2 in g-C3N5 are comparable with those in most 3D porous COFs and MOFs. In short, the 2D g-C3N5 material not only possesses the advantages of CN materials, but also exhibits promising applications in metal-free ORR catalysis, gas adsorption and separation.

Graphical abstract: Two-dimensional graphitic C3N5 materials: promising metal-free catalysts and CO2 adsorbents

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Publication details

The article was received on 10 Feb 2018, accepted on 19 Mar 2018 and first published on 22 Mar 2018


Article type: Paper
DOI: 10.1039/C8TA01458B
Citation: J. Mater. Chem. A, 2018,6, 7168-7174
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    Two-dimensional graphitic C3N5 materials: promising metal-free catalysts and CO2 adsorbents

    L. Huang, Z. Liu, W. Chen, D. Cao and A. Zheng, J. Mater. Chem. A, 2018, 6, 7168
    DOI: 10.1039/C8TA01458B

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