Palladium-decorated SiX (X = N, P, As, Sb, Bi) catalysts for hydrogen evolution

Kumavat, Trilokchand L.; Somaiya, Radha N; Sonvane, Yogesh

doi:10.1039/d4cy00046c

Catal. Sci. Technol.

2024

DOI: 10.1039/d4cy00046c

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Palladium-decorated SiX (X = N, P, As, Sb, Bi) catalysts for hydrogen evolution

Trilokchand L. Kumavat,

Radha N Somaiya,

Yogesh Sonvane

Abstract: Developing Single atom catalyst (SAC) is a promising and useful strategy in designing highly efficient and low-cost photo or electrocatalyst active towards hydrogen evolution reaction (HER) application. Herein, we have...

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Cited by 2 publications

References 72 publications

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2D SiP Nanosheets as Efficient and Multi-Time Reversible Nanosensor for Nitrogen-Containing Gases

Kumavat,

Somaiya,

Singh

et al. 2024

ACS Appl. Nano Mater.

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Herein, we present the structural, electronic, and sensing properties of two-dimensional (2D) SiP nanosheets toward nitrogen-containing gases (NCG) like NH3, NO, and NO2 using density functional theory (DFT) calculations. All of the gas molecules are found to be physisorbed on the surface of the SiP nanosheet, as confirmed by the small values of adsorption energy. The exposure of NO and NO2 molecules induces a total magnetic moment of 1 μB on the nonmagnetic SiP nanosheet, thus making it suitable as a magnetic gas sensor. From the Bader charge analysis, it is observed that the NH3 molecule behaves as a donor, whereas NO and NO2 molecules behave as acceptors. Very short recovery times (τ) of 2.28 × 10–9, 7.78 × 10–5, and 1.71 × 10–3 s for NH3, NO, and NO2 gas molecules, respectively, on the SiP nanosheet are observed, thus indicating its fast, reversible, and multi-time reusable behavior. Further, for the real-world applications of NCGs@SiP, we investigated the current–voltage (I–V) characteristics and zero-bias transmission spectra using nonequilibrium Green’s function (NEGF) formalism. A substantial variation in the current is observed upon exposure of NH3, NO, and NO2 gas molecules on the SiP nanosheet. Therefore, we suggest a SiP nanosheet as an efficient, fast, and multi-time reusable nanosensor toward NCGs like NH3, NO, and NO2. Our study highlights the potential applications of the SiP nanosheet as a chemical and magnetic gas sensor for NCGs.

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2D SiP Nanosheets as Efficient and Multi-Time Reversible Nanosensor for Nitrogen-Containing Gases

Kumavat,

Somaiya,

Singh

et al. 2024

ACS Appl. Nano Mater.

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Strain modulated optical properties of MoSi₂P₄ monolayer – insights from DFT

Kumavat,

Somaiya,

Sonvane

2024

Phys. Scr.

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Strain plays a very important role in tunning the properties of the materials for the desired applications. In the present work we have investigated the variation of strain on the electronic and optical properties of recently synthesized class of compound MoSi2P4 monolayer using the first principles methods. The MoSi2P4 monolayer is found to be dynamically and thermally stable at room temperature. The electronic structure of studied monolayer indicates a direct bandgap (at K-point) of 0.685 eV and 1.177 eV using the PBE and HSE06 hybrid functional, respectively. To tune the electronic band gap and optical properties, mechanical strain was applied (upto ±10%). A high optical absorption coefficient of the order of 105 cm−1 is observed. The absorption starts in the infrared and visible region covering a large part in the ultraviolet region. The absorption coefficient is found to decrease (increase) under tensile (compressive) strain. Our study indicates the potential application of MoSi2P4 monolayer in flexible optoelectronic devices for absorption and detection in the infrared, visible and ultraviolet region.

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Palladium-decorated SiX (X = N, P, As, Sb, Bi) catalysts for hydrogen evolution

Abstract: Developing Single atom catalyst (SAC) is a promising and useful strategy in designing highly efficient and low-cost photo or electrocatalyst active towards hydrogen evolution reaction (HER) application. Herein, we have...

Cited by 2 publications

References 72 publications

2D SiP Nanosheets as Efficient and Multi-Time Reversible Nanosensor for Nitrogen-Containing Gases

2D SiP Nanosheets as Efficient and Multi-Time Reversible Nanosensor for Nitrogen-Containing Gases

Strain modulated optical properties of MoSi₂P₄ monolayer – insights from DFT

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Palladium-decorated SiX (X = N, P, As, Sb, Bi) catalysts for hydrogen evolution

Abstract: Developing Single atom catalyst (SAC) is a promising and useful strategy in designing highly efficient and low-cost photo or electrocatalyst active towards hydrogen evolution reaction (HER) application. Herein, we have...

Cited by 2 publications

References 72 publications

2D SiP Nanosheets as Efficient and Multi-Time Reversible Nanosensor for Nitrogen-Containing Gases

2D SiP Nanosheets as Efficient and Multi-Time Reversible Nanosensor for Nitrogen-Containing Gases

Strain modulated optical properties of MoSi2P4 monolayer – insights from DFT

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Product

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Strain modulated optical properties of MoSi₂P₄ monolayer – insights from DFT