Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

Jiménez-González, Ali Fransuani; Ramírez-de-Arellano, Juan Manuel; Magaña, L. F.

doi:10.3390/ijms22136832

Cited by 7 publications

(4 citation statements)

References 38 publications

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“…14 Oxygen functionalization in graphene has also been subject of numerous studies, due to the relevance for the processing of graphene oxide (GO) and its inuence in the performance of supercapacitors, batteries, and electrocatalysts. [17][18][19][20][21][22][23][24][25][26][27][28] Functionalization of graphene with oxygen leads to an effective way of binding cations, which can either be part of the electrochemical reactions or serve as anchors for metals. 29 Recently, Hofer et al explored the possible binding congurations of oxygen in GO.…”

Section: Introductionmentioning

confidence: 99%

Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Ugartemendia,

Casademont-Reig,

Zhao

et al. 2024

Chem. Sci.

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Section: Introductionmentioning

confidence: 99%

Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Ugartemendia,

Casademont-Reig,

Zhao

et al. 2024

Chem. Sci.

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“…Based on previous researche of nonmetallic SACs, we targeted some structures with feasible experimental synthesis, i.e., the graphene doped with single B, N, F, Si, P, S, and Cl atoms. Additionally, these materials were investigated by density functional theory (DFT) − in other application fields. Nine nonmetallic SAC structures with different doping atoms were constructed, and the optimal stable structures after geometry optimizations are presented in Figure .…”

Section: Resultsmentioning

confidence: 99%

Theoretical Investigation of Nonmetallic Single-Atom Catalysts for Polysulfide Immobilization and Kinetic Enhancement in Lithium–Sulfur Batteries

Wu,

Wei,

Fei

et al. 2024

J. Phys. Chem. C

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With the increasing interest in tackling the "shuttle effect" of lithium−sulfur (Li−S) batteries, there is a growing emphasis on investigating effective catalysts to improve redox kinetics and understand the associated reaction pathways. In this study, a series of nonmetal (B, N, Si, P, S, F, and Cl) single-atomdoped graphenes were theoretically investigated as the catalysts for the multistep reduction of S 8 and the kinetic conversion of the ratelimiting step. Analysis of the Gibbs free energy for the S 8 reduction process on these catalysts confirms that the rate-limiting step is the conversion of Li 2 S 2 to Li 2 S. Subsequently, six kinetic reaction paths transforming Li 2 S 2 to Li 2 S were constructed. Based on the optimal reaction path with LiS as the intermediate product, a volcano plot was built with the excellent descriptor, −ΔG ad (LiS). The peak catalytic efficiency corresponds to a −ΔG ad (LiS) value of 1.72 eV. Consequently, pyrrolic N-and Cl-doped graphene are identified as superior catalysts with energy barriers of 0.61 and 0.47 eV for the reversible conversion of Li 2 S 2 to Li 2 S. Furthermore, the strong correlation between ΔG ad (LiS) and ΔG ad (Li 2 S) also enables the prediction of catalytic performance using ΔG ad (Li 2 S). These findings have significant implications for future catalyst design and understanding of kinetic reaction pathways in Li−S batteries.

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“…We calculated the energy band structure to obtain the imaginary part of the dielectric tensor. We used the Kramers-Kronig relations [36] to obtain the real part, following the procedure explained in more detail in a previous work [37]. We obtained the reflectivity and the optical absorption by considering the two components of the tensor, using the following equations (where n is the refractive index and k is the extinction coefficient):…”

Section: Methodsmentioning

confidence: 99%

Ab-initio Molecular Dynamics Simulation of the Changes in the Optical Properties of 2D MoS<sub>2</sub> When Doped with Pt at 300 K

Ramírez-de-Arellano¹,

Jiménez-González²,

Canales³

et al. 2022

Preprint

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Using first-principles molecular dynamics (FPMD), we performed numerical simulations at 300 K to explore the interaction of a 2D MoS2 surface and a platinum atom, calculating the optical properties of the resulting material. The pristine MoS2 is a semiconductor with a gap of around 1.8 eV. The Pt atom is chemisorbed by the surface with an adsorption energy of −1.718 eV. With the adsorption of the Pt atom, the material remains a semiconductor, and its energy band gap reduces to 1.04 eV. But changes in the material's energy band structure imply substantial changes in its optical properties. The energy band structure of the 2D MoS2 with a sulfur vacancy VS shows that the material becomes a conductor, and there are significant changes in its optical properties. We also found that the Pt atom chemisorbs in a sulfur vacancy of the material, with an adsorption energy of −4.1164 eV. After the adsorption of Pt atoms in the sulfur vacancy, the material becomes a semiconductor with a band gap of 1.06 eV, and the changes in the optical absorption and reflectivity are significant.

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Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

Cited by 7 publications

References 38 publications

Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

Theoretical Investigation of Nonmetallic Single-Atom Catalysts for Polysulfide Immobilization and Kinetic Enhancement in Lithium–Sulfur Batteries

Ab-initio Molecular Dynamics Simulation of the Changes in the Optical Properties of 2D MoS<sub>2</sub> When Doped with Pt at 300 K

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