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Two-dimensional graphitic C3N5 materials: promising metal-free catalysts and CO2 adsorbents
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2018-03-22 00:00:00 , DOI: 10.1039/c8ta01458b Ling Huang 1, 2, 3, 4, 5 , Zhiqiang Liu 1, 2, 3, 4, 5 , Wei Chen 1, 2, 3, 4, 5 , Dapeng Cao 6, 7, 8, 9 , Anmin Zheng 1, 2, 3, 4, 5
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2018-03-22 00:00:00 , DOI: 10.1039/c8ta01458b Ling Huang 1, 2, 3, 4, 5 , Zhiqiang Liu 1, 2, 3, 4, 5 , Wei Chen 1, 2, 3, 4, 5 , Dapeng Cao 6, 7, 8, 9 , Anmin Zheng 1, 2, 3, 4, 5
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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.
中文翻译：
二维石墨C 3 N 5材料：有前途的无金属催化剂和CO 2吸附剂
石墨碳氮化物（CNs）由于其独特的物理和化学特性而引起了广泛的关注。然而，无定形CNs的无孔性质使其应用范围受到限制。在这项工作中，提出了具有结晶多孔结构且氮含量高的二维石墨状CN材料gC 3 N 5。利用密度泛函理论系统地研究了gC 3 N 5的光学，电子和催化性能。结果表明，gC 3 N 5的可见光吸收区域与其他石墨CN材料相比，其显着拓宽了其在氧还原反应（ORR）中的催化活性。此外，大正则蒙特卡罗计算表明，由于CN材料的固有碱度，gC 3 N 5对CO 2表现出较好的亲和力，因此显示出显着的CO 2 / H 2吸附选择性（S CO 2 / H 2 = 50 ）和CH 4 / H 2（S CH 4 / H 2= 11）在298K。此外，分子动力学模拟表明，在gC 3 N 5中，CO 2，CH 4和H 2的自扩散性与大多数3D多孔COF和MOF的可扩散性相当。简而言之，2D gC 3 N 5材料不仅具有CN材料的优点，而且在无金属ORR催化，气体吸附和分离中也显示出广阔的应用前景。
更新日期：2018-03-22
中文翻译：
二维石墨C 3 N 5材料：有前途的无金属催化剂和CO 2吸附剂
石墨碳氮化物（CNs）由于其独特的物理和化学特性而引起了广泛的关注。然而，无定形CNs的无孔性质使其应用范围受到限制。在这项工作中，提出了具有结晶多孔结构且氮含量高的二维石墨状CN材料gC 3 N 5。利用密度泛函理论系统地研究了gC 3 N 5的光学，电子和催化性能。结果表明，gC 3 N 5的可见光吸收区域与其他石墨CN材料相比，其显着拓宽了其在氧还原反应（ORR）中的催化活性。此外，大正则蒙特卡罗计算表明，由于CN材料的固有碱度，gC 3 N 5对CO 2表现出较好的亲和力，因此显示出显着的CO 2 / H 2吸附选择性（S CO 2 / H 2 = 50 ）和CH 4 / H 2（S CH 4 / H 2= 11）在298K。此外，分子动力学模拟表明，在gC 3 N 5中，CO 2，CH 4和H 2的自扩散性与大多数3D多孔COF和MOF的可扩散性相当。简而言之，2D gC 3 N 5材料不仅具有CN材料的优点，而且在无金属ORR催化，气体吸附和分离中也显示出广阔的应用前景。
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