The study of oxygen reduction reaction on Ge‐doped
            <scp>
              MoS
              <sub>2</sub>
            </scp>
            monolayer based on first principle

Xiao, Jianyu; Wang, Jinpeng; Xue, Zhichao; Zhang, Tianyu; Wang, Junnan; Li, Qiang

doi:10.1002/er.6703

Cited by 9 publications

(3 citation statements)

References 53 publications

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“…Easy filling of S-vacancies present in the MoS 2 monolayer was also predicted for Cu and Ag [79] and Ge [80]. Cu and Ag have a much lower electronegativity (1.90 and 1.93) than sulfur (2.58), and, so their introduction in the layer causes a redistribution of charge on neighboring atoms [79].…”

Section: Sulfur Replacementmentioning

confidence: 60%

“…The combination of a p-type dopant (substituent N) and impurity states induced by the S-vacancy near the conduction band led to a significant narrowing of the band gap of the MoS2 monolayer with such a defect complex (Figure 4) [78]. Easy filling of S-vacancies present in the MoS2 monolayer was also predicted for Cu and Ag [79] and Ge [80]. Cu and Ag have a much lower electronegativity (1.90 and 1.93) than sulfur (2.58), and, so their introduction in the layer causes a redistribution of charge on neighboring atoms [79].…”

Section: Dual Replacement In Mosmentioning

confidence: 77%

“…As a result, polarized regions appear, activating the MoS 2 surface for interaction with various chemical species. Unlike Cu and Ag, which have the lowest formation energy of a single heteroatom, Ge prefers to form a triatomic cluster [80]. The Ge dopants introduce new states in the band gap, thus enhancing the catalytic activity of MoS 2 in oxygen reduction reaction.…”

Section: Sulfur Replacementmentioning

confidence: 99%

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Heteroatom-Doped Molybdenum Disulfide Nanomaterials for Gas Sensors, Alkali Metal-Ion Batteries and Supercapacitors

2023

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Molybdenum disulfide (MoS2) is the second two-dimensional material after graphene that received a lot of attention from the research community. Strong S–Mo–S bonds make the sandwich-like layer mechanically and chemically stable, while the abundance of precursors and several developed synthesis methods allow obtaining various MoS2 architectures, including those in combinations with a carbon component. Doping of MoS2 with heteroatom substituents can occur by replacing Mo and S with other cations and anions. This creates active sites on the basal plane, which is important for the adsorption of reactive species. Adsorption is a key step in the gas detection and electrochemical energy storage processes discussed in this review. The literature data were analyzed in the light of the influence of a substitutional heteroatom on the interaction of MoS2 with gas molecules and electrolyte ions. Theory predicts that the binding energy of molecules to a MoS2 surface increases in the presence of heteroatoms, and experiments showed that such surfaces are more sensitive to certain gases. The best electrochemical performance of MoS2-based nanomaterials is usually achieved by including foreign metals. Heteroatoms improve the electrical conductivity of MoS2, which is a semiconductor in a thermodynamically stable hexagonal form, increase the distance between layers, and cause lattice deformation and electronic density redistribution. An analysis of literature data showed that co-doping with various elements is most attractive for improving the performance of MoS2 in sensor and electrochemical applications. This is the first comprehensive review on the influence of foreign elements inserted into MoS2 lattice on the performance of a nanomaterial in chemiresistive gas sensors, lithium-, sodium-, and potassium-ion batteries, and supercapacitors. The collected data can serve as a guide to determine which elements and combinations of elements can be used to obtain a MoS2-based nanomaterial with the properties required for a particular application.

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Section: Sulfur Replacementmentioning

confidence: 60%

Section: Dual Replacement In Mosmentioning

confidence: 77%

Section: Sulfur Replacementmentioning

confidence: 99%

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Heteroatom-Doped Molybdenum Disulfide Nanomaterials for Gas Sensors, Alkali Metal-Ion Batteries and Supercapacitors

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First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

Pan

2022

Intl J of Energy Research

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The Ga 2 O 3 is a promising semiconductor, which is used in electric vehicles and 5G. However, the role of point defect of α-Ga 2 O 3 is unknown. To solve the problem, here, the influence of vacancy on the electronic and optical properties of α-Ga 2 O 3 is studied by the first-principles calculations. Two typical vacancies, O vacancy and Ga vacancy, were designed. The calculated resultsshow that the α-Ga 2 O 3 prefers to form O vacancy in comparison to the Ga vacancy. Furthermore, the calculated band gap of α-Ga 2 O 3 is 2.970 eV. However, the calculated band gap of O vacancy and Ga vacancy is 3.556 and 3.201 eV, which is bigger than the perfect α-Ga 2 O 3 . Essentially, the wide band gap is that the removed atom results in a band shift from the Fermi level to the high-energy regions. The change of band gap of these oxides is affirmed by the dielectric function. Finally, it is found that the α-Ga 2 O 3 oxide shows ultraviolet properties, which are in good agreement with the Ping and Berhanuddin's result. However, the calculated optical adsorption coefficient shows that the O vacancy induces the movement from the ultraviolet region to the visible light. The O vacancy and Ga vacancy weaken the storage optical properties of α-Ga 2 O 3 based on the analysis of loss function functional. K E Y W O R D Sα-Ga 2 O 3 , electronic properties, first-principles calculations, optical properties, vacancy

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First-principles study on the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides and blue phosphorus

Zhou,

Sun,

Guo

et al. 2024

Chinese Chemical Letters

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The study of oxygen reduction reaction on Ge‐doped MoS ₂ monolayer based on first principle

Cited by 9 publications

References 53 publications

Heteroatom-Doped Molybdenum Disulfide Nanomaterials for Gas Sensors, Alkali Metal-Ion Batteries and Supercapacitors

Heteroatom-Doped Molybdenum Disulfide Nanomaterials for Gas Sensors, Alkali Metal-Ion Batteries and Supercapacitors

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

First-principles study on the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides and blue phosphorus

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The study of oxygen reduction reaction on Ge‐doped MoS 2 monolayer based on first principle

Cited by 9 publications

References 53 publications

Heteroatom-Doped Molybdenum Disulfide Nanomaterials for Gas Sensors, Alkali Metal-Ion Batteries and Supercapacitors

Heteroatom-Doped Molybdenum Disulfide Nanomaterials for Gas Sensors, Alkali Metal-Ion Batteries and Supercapacitors

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga 2 O 3

First-principles study on the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides and blue phosphorus

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Product

Resources

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The study of oxygen reduction reaction on Ge‐doped MoS ₂ monolayer based on first principle

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃