Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study

Garza, César Gabriel Vera de la; Narváez, Wilmer E. Vallejo; Rodríguez, Luis Daniel Solís; Fomine, Serguei

doi:10.1007/s00894-021-04775-4

Cited by 6 publications

(4 citation statements)

References 26 publications

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“…This is due to almost 1 eV higher electron affinity of HSi compared to silicene. [12] Binding energy for complexes with phosphorene NFs and phosphorene allotropy follows the trend found for other complexes Li> Na> Mg for all except for HP7-Me systems where the highest binding energy was found for Mg, while Li and Na have almost the same binding energies. This anomaly can be explained analyzing charges and geometry.…”

Section: Interaction Energiessupporting

confidence: 65%

“…Such a big difference between two isomeric carbon NFs is due to higher aromatic stabilization of benzene fragments of graphene compared to haeckelites resulting in lower electron affinity of graphene NF compared to haeckelite ones. [12] In case of Li and Na there is a complete electron transfer from metal atom to the NF for all complexes. For haeckelite carbon allotropies the binding energies of H complexes are higher compared to graphene.…”

Section: Interaction Energiesmentioning

confidence: 99%

“…[11] Moreover, it has been recently demonstrated theoretically, that silicon, phosphorus and germanium, but not boron are also capable of forming stable 2D allotropies of "haeckelite" topology. [12] Moreover, inorganic haeckelites were found to be relatively more stable than honeycomb structures compared to the corresponding carbon counterparts. It has been found that haeckelites have much higher affinity to Li atoms than graphene which make them promising anode materials for Li-ion batteries.…”

Section: Introductionmentioning

confidence: 99%

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Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study

et al. 2021

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Complexes of Li, Na and Mg with graphene, silicene, phosphorene nanoflakes (NFs) and their 2D allotropies have been studied at dispersion corrected TPSS/def-TZVP level of theory. The energy partition analysis of the complexes revealed that for most of the complexes exchange and correlation energies represent dominant contributions to the binding with strong charge transfer from metal atom to a NF. The exceptions are Mg complexes of graphene and phosphorene NFs where binding is due to dispersion and correlation terms. This difference is also reflected in large Mg-NF distances suggesting weak intermolecular interactions in these complexes. The calculated activation energies for metal hopping are easily achievable at room temperatures for carbon and silicon allotropies. However, they are significantly higher for phosphorus allotropies reaching almost 18 kcal/mol. There is a reasonably good correlation between the activation energies for hopping and binding energies for graphene, silicene and phosphorene NFs. Such correlation is not observed however for graphene, silicene and phosphorene 2D allotropies.

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Section: Interaction Energiessupporting

confidence: 65%

Section: Interaction Energiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study

et al. 2021

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“…B3LYP, TPSS, M06 and wB97x-D functionals were used in combination with the def2-SVP basis set. Previous studies 36–39 indicated that the basis set def2-SVP generates good results without compromising the computational cost. In addition, free valences were passivated by hydrogen atoms at the edges of the structure.…”

Section: Computational Detailsmentioning

confidence: 99%

Catalytic activity of silicene biflakes for CO₂ reduction: a theoretical approach

Narváez

Garza

Fomine

2023

Phys. Chem. Chem. Phys.

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The CO₂ Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective

et al. 2023

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From density functional theory calculations, we elucidated the reaction mechanism of CO 2 reduction on silicene nanoflakes. According to the results, silicene monoflakes present a notable catalytic activity for the hydrogenation of CO 2 . The most probable energetically favorable reaction pathway is formic acid and formaldehyde production, with energy barriers ranging between 16 and 24.1 kcal/mol. At the same time, transforming carbon dioxide to methanol, carbon monoxide, and methane requires higher activation energies. This theoretical perspective provides significant insights into silicene-based materials and their potential applications as CO 2 conversion to fuel and value-added chemicals.

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Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study

Cited by 6 publications

References 26 publications

Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study

Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study

Catalytic activity of silicene biflakes for CO₂ reduction: a theoretical approach

The CO₂ Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective

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Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study

Cited by 6 publications

References 26 publications

Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study

Complexes of Li, Na, and Mg with 2D allotropies of second and third period: a theoretical study

Catalytic activity of silicene biflakes for CO2 reduction: a theoretical approach

The CO2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective

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Product

Resources

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Catalytic activity of silicene biflakes for CO₂ reduction: a theoretical approach

The CO₂ Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective