Density functional theory study of nitrogen-doped graphene as a high-performance electrocatalyst for CO2RR

Liu, Anmin; Guan, Weixin; Wu, Kefan; Ren, Xuefeng; Gao, Liguo; Ma, Tingli

doi:10.1016/j.apsusc.2020.148319

Cited by 39 publications

(23 citation statements)

References 36 publications

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“…In addition to the above catalytic ORR, graphene-supported single-atom catalysts also have many applications in catalyzing CO 2 RR due to their low cost and high efficiency. For example, Liu et al [87] verified the CO 2 RR catalytic activity of N-doped graphene with different configurations by spin-polarized density functional theory (DFT). The N-doped catalysts were modified from two positions at the edge of graphene and around the vacancies.…”

Section: Graphenementioning

confidence: 99%

A Critical Review on New and Efficient 2D Materials for Catalysis

Zhao

Wang

2022

Adv Materials Inter

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by molybdenum disulfide (MoS 2 ) and tungsten disulfide (WS 2 ), boron nitride (BN), and part of alloy nanosheets are two-element 2D materials; and transition metal carbide and nitride (MXene) are multielement 2D materials. [6][7][8][9] Graphene is widely used in catalysis due to its unique electronic structure. Its main applications include electrocatalysis, [10,11] photocatalysis, [12] and thermocatalysis. [13] Due to the lack of sufficient energy gap in natural graphene, the electron transfer efficiency is very low. [14] There are many ways to improve the catalytic performance of graphene, such as dislocations, vacancies, edges, impurities, and functional groups that interfere with the graphene structure. [6,15] Due to its unique physicochemical properties and broad application prospects, 2D element metal nanosheets (such as Ru, Bi, Rh, Pd, and Cu) have gradually attracted the attention of researchers. [16][17][18][19][20] The thickness of a single metal atom or several metal atoms makes them have ultrahigh specific surface area and relatively high surface energy, and the abundant surface metal active sites make them have a wide range of applications in the field of catalysis. For example, Ru NSs and their derived Ru oxides exhibit excellent hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) activities, respectively. [16] Bi (001) porous nanosheets exhibit excellent electrochemical performance in the reduction of CO 2 to formate. [17] Single-crystal Rh nanosheets exhibit extremely high catalytic activity in hydrogenation reactions. [18] On this basis, 2D alloy nanosheets (such as PdAg, PdAu, AuAg, PtCu, etc.) have made substantial progress in the field of catalysis in recent years. [18] Compared with 2D element metal nanosheets, 2D alloy nanosheets not only inherit the advantages of ultrahigh specific surface area and inherent properties of 2D metals, but also the synergistic effect between different elements also promotes some catalytic reactions to a certain extent. TMDCs are widely used in heterogeneous catalysis due to their unique mechanical structure and electronic properties. The layered structure of TMDCs gives them highly anisotropic properties, extremely high specific surface area, the possibility of intercalating different species between the layers, and stability as ultrathin as thin as three atomic layers thick. [21] Structural cutting, defect engineering, chemical modification, and combination with other layered materials with complementary functions can effectively improve the catalytic activity of TMDCs. [22] For example, electrochemical tests on MoS 2 triangular clustersThe unique structure and properties of graphene make it have excellent performance in the field of catalysis. It can be modified in various ways to improve its catalytic ability. Notably, other 2D materials with similar properties to graphene (black phosphorus (BP), 2D transition metal dichalcogenides represented by molybdenum disulfide (MoS 2 ) and tungsten disulfide (WS 2 ), boron nitride (BN), and transiti...

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Section: Graphenementioning

confidence: 99%

A Critical Review on New and Efficient 2D Materials for Catalysis

Zhao

Wang

2022

Adv Materials Inter

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“…This technology enables valorization of CO 2 into useful chemicals like HCOOH, C 2 H 5 OH, C 2 H 4 and CH 4 . [78][79][80][81][82] The CO groups belonging to CO 2 molecules possess high bond energy, which leads to a larger overpotential for activating CO 2 . As a result, the CRR, a multi-proton and electron transfer (accepting 2, 4, 6, 8, or even more electrons) process, is kinetically sluggish.…”

Section: Electrochemical Co 2 Reduction Reactionmentioning

confidence: 99%

Polyoxometalate-based metal–organic complexes and their derivatives as electrocatalysts for energy conversion in aqueous systems

et al. 2022

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“…Highest occupied molecular orbital (HOMO) is that outermost orbital where the very best energy orbital is contained, the orbital acts as an electron donor while lowest unoccupied molecular orbital (LUMO) is that orbital with the lowest unoccupied energy level which acts as the electron receiver. According to the frontier molecular orbital theory, the formation of a transition state is because of a synergy between the frontier orbitals of the reactants [11]. The stability of a molecule is determined by HOMO-LUMO gap which is known as the dissimilarity in energy between the HOMO and LUMO of the molecule [12]; thus, a large HOMO-LUMO gap implies high stability for the molecule in chemical reactions while a tiny low one implies low stability.…”

Section: Highest Occupied and Lowest Unoccupied Molecular Orbital (Homo-lumo)mentioning

confidence: 99%

Application of computational chemistry in chemical reactivity: a review

Chidiebere

Duru

Mbagwu

2021

J. Nig. Soc. Phys. Sci.

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Molecular orbitals are vital to giving reasons several chemical reactions occur. Although, Fukui and coworkers were able to propose a postulate which shows that highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is incredibly important in predicting chemical reactions. It should be kept in mind that this postulate could be a rigorous one therefore it requires an awfully serious attention in order to be understood. However, there has been an excellent breakthrough since the introduction of computational chemistry which is mostly used when a mathematical method is fully well built that it is automated for effectuation and intrinsically can predict chemical reactivity. At the cause of this review, we’ve reported on how HOMO and LUMO molecular orbitals may be employed in predicting a chemical change by the utilization of an automatic data processing (ADP) system through the utilization of quantum physics approximations.

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Density functional theory study of nitrogen-doped graphene as a high-performance electrocatalyst for CO2RR

Cited by 39 publications

References 36 publications

A Critical Review on New and Efficient 2D Materials for Catalysis

A Critical Review on New and Efficient 2D Materials for Catalysis

Polyoxometalate-based metal–organic complexes and their derivatives as electrocatalysts for energy conversion in aqueous systems

Application of computational chemistry in chemical reactivity: a review

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