The growth pattern of Ptn (n = 1–6) clusters on pentagonal B2C monolayer support: A computational study

He, Chaozheng; Wang, Ran; Yang, Houyong; Li, Shuo; Fu, Ling

doi:10.1016/j.apsusc.2019.145076

Cited by 22 publications

(11 citation statements)

References 39 publications

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“…A global orbital cutoff of 5.1 Å and a vacuum layer in the Z direction of 20 Å have been applied. The elected K-points are entirely similar to the previous research on penta-B 2 C nanosheet [97], with Dmol 3 code in the GGA/PBE/DNP level. Obtained optimized lattice parameters are a = b = 3.93 Å and c = 20 Å and also the angles of α = β = γ = 90 for the unit cell penta-B 2 C nanosheet, are consistent with the previous research on this nanosheet [86,[97][98][99][100].…”

Section: Methodssupporting

confidence: 72%

“…Active positions of the penta-B 2 C are more than single B-doped carbon systems, e.g., boron doped-C 3 N 4 [89], boron doped-C 2 N [90], boron doped-graphene [91], and boron doped-CN [92]. Due to their lower symmetry, some 2D pentagonal materials display new physical and chemical virtues [87,[93][94][95][96][97]. According to the results obtained from the Li et al' studies, the penta-B 2 C nanosheet is a semiconductor with an indirect energy gap and distinguished thermal [86] and kinetically [86,98] stability.…”

mentioning

confidence: 99%

“…According to the results obtained from the Li et al' studies, the penta-B 2 C nanosheet is a semiconductor with an indirect energy gap and distinguished thermal [86] and kinetically [86,98] stability. Due to the unique atomic geometries of the penta-B 2 C nanosheet, it can be proper potential applications in various fields, such as Li-/Na-ion batteries [99], desired species adsorption [97], photocatalyst [98], and so forth. [86,100] So far, no research has been conducted on the hazardous gas H 2 S' adsorption and storage on pristine penta-B 2 C surfaces.…”

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confidence: 99%

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Highly efficient H₂S capture using pentagonal B₂C monolayer: A periodic DFT study

Rahimi

Solimannejad

2023

Int J of Quantum Chemistry

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The adsorption and storage properties of the chalcogenide H2S gas by pentagonal B2C nanosheet (penta‐B2C) have been explored utilizing periodic density functional theory. The present results disclose that pristine penta‐B2C nanosheet can take up eight H2S molecules with an H2S capture capacity of 50.28 wt%. Average adsorption energy values for the 1H2S/penta‐B2C, 2H2S/penta‐B2C, 3H2S/penta‐B2C, 4H2S/penta‐B2C, and 8H2S/penta‐B2C complexes are −0.876, −0.808, −0.725, −0.721, and −0.535 eV, respectively. The band structure and the total and partial density of states analyses displayed the reduction in the band gap of the penta‐B2C nanosheet after H2S adsorption of about 13%–25%. Hirshfeld charge analysis reports the charge transfer from the H2S molecules toward the penta‐B2C sheet. As the number of the adsorbed H2S molecules increases, the amount of charge transferred increases. The molecular dynamics (MD) calculations results for the pristine penta‐B2C nanosheet and ultimate 8H2S/penta‐B2C complex confirm their thermal stability at 300 K. Based on the reported analysis, penta‐B2C nanosheet can be introduced as an investible substrate for efficient H2S capture and storage.

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Section: Methodssupporting

confidence: 72%

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confidence: 99%

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confidence: 99%

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Highly efficient H₂S capture using pentagonal B₂C monolayer: A periodic DFT study

Rahimi

Solimannejad

2023

Int J of Quantum Chemistry

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“…Nowadays, there are many kinds of catalysts used for electrocatalytic NH 3 synthesis, among which the single-atom catalysts (SACs) has been widely concerned for their high activity and selectivity. [24][25][26][27][28][29][30] They not only have high metal loading but also greatly improve the utilization rate of metal atoms, and have been successfully applied to the NRR in recent years. However, SACs contain only single catalytic site, it is far from enough to study the SACs if the nanoscale catalyst with multiple catalytic sites is needed.…”

Section: Doi: 101002/adts202100353mentioning

confidence: 99%

First‐Principles Study of 3d Transition Metal Atoms Doped Ni₁₃ Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction

Song

Guo

et al. 2021

Advcd Theory and Sims

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Ammonia (NH 3 ), the source compound of all nitrogen-containing chemicals, is not only an important energy storage intermediate and potential energy carrier, but also an essential nitrogen source in fertilizer production. Therefore, it is very essential for agriculture and food production. In recent years, electrocatalytic NH 3 synthesis can be carried out under ambient condition, and clean electric energy can be used to activate nitrogen molecule, which is a technical route with great potential, so it is considered as a promising method. The key problem of electrocatalytic NH 3 synthesis is to design electrocatalysts with high catalytic activity and selectivity. Herein, a series of 3d transition metal (TM = Sc−Zn) atoms doped Ni 13 cluster as electrocatalysts for NH 3 synthesis using density functional theory are designed, and the effects of different TM atoms and active centers on the catalytic performance and reaction mechanism of electrocatalytic NH 3 are explored. The results screen out that Ni 12 V cluster has the best catalytic effect, and the introduction of charges can further reduce the free energy barrier of the nitrogen reduction reaction and effectively inhibit the hydrogen evolution reaction.

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“…Graphene-based devices, including photovoltaics [ 7 ], spintronic devices [ 8 ], gas sensors [ 9 ] and graphene-based composite materials [ 10 ], have attracted wide attention in the field of two-dimensional materials owing to their excellent electronic, mechanical, photonic and thermal characters [ 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 ]. In addition, graphene has been proved to be a promising carrier for single-atom catalysts (SACs) due to its orbital hybridization and charge transfer between the substrate and single atoms [ 23 , 24 ].…”

Section: Introductionmentioning

confidence: 99%

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

et al. 2022

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Herein, the adsorption characteristics of graphene substrates modified through a combined single manganese atom with a vacancy or four nitrogen to CH2O, H2S and HCN, are thoroughly investigated via the density functional theory (DFT) method. The adsorption structural, electronic structures, magnetic properties and adsorption energies of the adsorption system have been completely analyzed. It is found that the adsorption activity of a single vacancy graphene-embedded Mn atom (MnSV-GN) is the largest in the three graphene supports. The adsorption energies have a good correlation with the integrated projected crystal overlap Hamilton population (-IpCOHP) and Fermi softness. The rising height of the Mn atom and Fermi softness could well describe the adsorption activity of the Mn-modified graphene catalyst. Moreover, the projected crystal overlap Hamilton population (-pCOHP) curves were studied and they can be used as the descriptors of the magnetic field. These results can provide guidance for the development and design of graphene-based single-atom catalysts, especially for the support effect.

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The growth pattern of Ptn (n = 1–6) clusters on pentagonal B2C monolayer support: A computational study

Cited by 22 publications

References 39 publications

Highly efficient H₂S capture using pentagonal B₂C monolayer: A periodic DFT study

Highly efficient H₂S capture using pentagonal B₂C monolayer: A periodic DFT study

First‐Principles Study of 3d Transition Metal Atoms Doped Ni₁₃ Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

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The growth pattern of Ptn (n = 1–6) clusters on pentagonal B2C monolayer support: A computational study

Cited by 22 publications

References 39 publications

Highly efficient H2S capture using pentagonal B2C monolayer: A periodic DFT study

Highly efficient H2S capture using pentagonal B2C monolayer: A periodic DFT study

First‐Principles Study of 3d Transition Metal Atoms Doped Ni13 Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction

Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study

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The growth pattern of Ptn (n = 1–6) clusters on pentagonal B2C monolayer support: A computational study

Highly efficient H₂S capture using pentagonal B₂C monolayer: A periodic DFT study

Highly efficient H₂S capture using pentagonal B₂C monolayer: A periodic DFT study

First‐Principles Study of 3d Transition Metal Atoms Doped Ni₁₃ Cluster as Efficient Electrocatalyst for Nitrogen Reduction Reaction