N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook

Nagarajan, V.; Ramesh, R.; Chandiramouli, R.

doi:10.1007/s00894-023-05711-4

J Mol Model

2023

DOI: 10.1007/s00894-023-05711-4

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N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook

V. Nagarajan,

R. Ramesh,

R. Chandiramouli

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Cited by 12 publications

References 73 publications

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Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study

Bounbaâ,

Khuili,

Fazouan

et al. 2023

J Mol Model

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In this work, we study some of the most high performance electrode materials for lithium-ion batteries. These comprise molybdenum dichalcogenide MoX2 (molybdenum disulfide MoS2, molybdenum diselenide MoSe2, molybdenum ditelluride MoTe2). Using first principal calculations, structural and electronic proprieties of 2D material MoX2 are determinate. The stability estimation by cohesive energy, formation energy, adsorption, theoretical capacity and path diffusion of Lithium are calculated. Our study findings suggest that the adsorption of Li on various sites on the surface of the MoX2 monolayer maintains its semiconductor behavior, and MoX2 demonstrates negative adsorption energies for Li-ion. All of this indicates that the MoX2 is well suited as an anode material for lithium-ion batteries. Our research can offer new ideas for experimental and theoretical design and new anode materials for lithium-ion batteries (LIB).

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Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study

Bounbaâ,

Khuili,

Fazouan

et al. 2023

J Mol Model

View full text Add to dashboard Cite

show abstract

Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook

Jyothi,

Nagarajan,

Chandiramouli

2024

Struct Chem

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Mo-PtTe2 monolayer as a promising biosensor for prediagnosis of lung cancer: A DFT study

Ali,

Al-Badry

2023

Computational and Theoretical Chemistry

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N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook

Cited by 12 publications

References 73 publications

Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study

Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX2 (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study

Adsorption attributes of methyl naphthalene and naphthalene on P-Germanane sheets–a DFT outlook

Mo-PtTe2 monolayer as a promising biosensor for prediagnosis of lung cancer: A DFT study

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