Theoretical study of graphyne-γ doped with N atoms: The quest for novel catalytic materials

Celaya, Christian A.; Muñiz, Jesús; Sansores, Luis Enrique

doi:10.1016/j.fuel.2018.07.096

Cited by 37 publications

(16 citation statements)

References 71 publications

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“… Based on the number of acetylene bonds between two adjacent aromatic rings, graphynes are divided as graphyne (GY), graphdiyne (GDY), graphtriyne, and so on (Figure a,b). , In accordance with the different insertion modes of −CC– in GY, it can be classified into three types: α-, β-, and γ-GY. ,− On this basis, α-, β-, and γ-GY contain 100%, 66.67%, and 33.33%, respectively, acetylenic groups in their structure (Figure a,d,e). The structural diversity of graphynes also leads to the diversity of its properties. , Theoretical calculations showed that the α- and β-GY are semimetallic, the γ-GY is a kind of semiconductor with high mobility. , Furthermore, in the boundless plane extension, the 2D plane construction of the single-layered graphynes will form folds to some extent to sustain the stability of the configuration, and the special large triangular rings endows graphynes with uniform pore structures and larger specific surface area (Figure c). 2D planar graphynes molecules are stacked into layered structures through van der Waals forces and π–π interaction, and their special large triangular rings form 3D pore structures in the layered structure (Figure f).…”

Section: Structures and Electronic Propertiesmentioning

confidence: 99%

Graphynes: Electronic Properties, Synthesis, and Applications in Catalysis

et al. 2021

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With the development of energy-storage and conversion technology and pollution degradation technology, it is important to develop a low-cost and mass-produced catalyst with high catalytic activities. Graphynes are two-dimensional carbon materials made of sp and sp2 hybrid carbon atoms in accordance with certain rules. Theoretical calculations indicate that graphynes provide promising potential applications in catalysis due to their unique acetylene linkage, adjustable electronic properties, uniform pore, high degrees of π-conjugated systems, and excellent electron mobility. Additionally, the successful preparation of graphynes has made great progress in their catalytic applications. Therefore, this Review systematically outlines the recent studies about the structures, electronic properties, and synthetic strategies of graphynes, especially their applications in catalysis.

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Section: Structures and Electronic Propertiesmentioning

confidence: 99%

Graphynes: Electronic Properties, Synthesis, and Applications in Catalysis

et al. 2021

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“…The value of µ C is the average chemical potential of one carbon atom in γ-graphyne, and µ N is the chemical potential of one nitrogen atom from the total electronic energy of N 2 . [48] The calculated E f values of the three types of nitrogen doped NGY are NGY-I (1.68 eV), NGY-P (4.31 eV), and NGY-G (5.49 eV) ( Figure S13, Supporting Information). The lowest E f of NGY-I indicates the most stable form of imine-N in NGY, which is also consistent with the experimental nitrogen ratio by the XPS results.…”

Section: Resultsmentioning

confidence: 99%

Nitrogen Doped γ‐Graphyne: A Novel Anode for High‐Capacity Rechargeable Alkali‐Ion Batteries

Yang

Qiao

Yang

et al. 2020

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High energy density is the major demand for next‐generation rechargeable batteries, while the intrinsic low alkali metal adsorption of traditional carbon–based electrode remains the main challenge. Here, the mechanochemical route is proposed to prepare nitrogen doped γ‐graphyne (NGY) and its high capacity is demonstrated in lithium (LIBs)/sodium (SIBs) ion batteries. The sample delivers large reversible Li (1037 mAh g−1) and Na (570.4 mAh g−1) storage capacities at 100 mA g−1 and presents excellent rate capabilities (526 mAh g−1 for LIBs and 180.2 mAh g−1 for SIBs) at 5 A g−1. The superior Li/Na storage mechanisms of NGY are revealed by its 2D morphology evolution, quantitative kinetics, and theoretical calculations. The effects on the diffusion barriers (Eb) and adsorption energies (Ead) of Li/Na atoms in NGY are also studied and imine‐N is demonstrated to be the ideal doping format to enhance the Li/Na storage performance. Besides, the Li/Na adsorption routes in NGY are optimized according to the experimental and the first‐principles calculation results. This work provides a facile way to fabricate high capacity electrodes in LIBs/SIBs, which is also instructive for the design of other heteroatomic doped electrodes.

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“…37 Since then, great endeavors have been made to investigate its potential applications by experimental and theoretical means because the introduction of acetylenic bonds endows GYs with distinctive physical and chemical properties. [47][48][49] In GY networks, the benzene rings are linked by acetylenic bonds, which leads to the formation of a large number of pores. 50 It is noteworthy that the pore size in the GY network can be regulated by changing the number of acetylenic bonds between adjacent benzene rings.…”

Section: Atomic Structurementioning

confidence: 99%