Highly selective and reversible 2D PtX2 (X = P, As) hazardous gas sensors: Ab-initio study

Zala, Vidit B.; Shukla, Rishit S.; Bhuyan, Prabal Dev; Gupta, Sanjeev K.; Gajjar, P. N.

doi:10.1016/j.apsusc.2021.150391

Cited by 16 publications

(2 citation statements)

References 52 publications

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“…S6 (ESI†). During the computations, to find out the optimal adsorption distance of CO, CO 2 and CH 4 molecules from the 2D-Mg surface, we followed the previous assumptions on 2D materials 67,68 and set an initial adsorption distance of 2.5 Å for all the calculations. Then, by analyzing the adsorption energy, we ended up with the most stable geometries of the studied configurations, as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

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Machine learning and DFT investigation of CO, CO₂and CH₄adsorption on pristine and defective two-dimensional magnesene

Thomas

Mayr

Ajith

et al. 2023

Phys. Chem. Chem. Phys.

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show abstract

Section: Resultsmentioning

confidence: 99%

“…During the computations, to find out the optimal adsorption distance of CO, CO 2 and CH 4 molecules from the 2D-Mg surface, we followed the previous assumptions on 2D materials 67,68 and set an initial adsorption distance of 2.5 Å for all the calculations.…”

Section: Adsorption Of Co Co 2 and Ch 4 On 2d-mgmentioning

confidence: 99%

Machine learning and DFT investigation of CO, CO₂and CH₄adsorption on pristine and defective two-dimensional magnesene

Thomas

Mayr

Ajith

et al. 2023

Phys. Chem. Chem. Phys.

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show abstract

First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene

et al. 2022

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It is important for life safety and scientific research to design new sensing materials for detecting CO, CH4 and CO2 from environment. We theoretically designed a new Cr-doped graphene-like hexagonal borophene (CrB6) as potential sensor material for these gases. Carrying out firstprinciples density-functional calculations, we calculated the adsorption energy, band structure, adsorption distance, charge transfer, charge density difference, density of states and partial density of states of CO, CH4 and CO2 gas molecules absorbed on CrB6 monolayer. The calculated resultsshow that the adsorption behavior of CO is different from those of CH4 and CO2. CO adsorbed on CrB6 monolayer prefers chemisorption while CH4 and CO2 adsorbed on CrB6 monolayer prefers physisorption. As a result, the different adsorption behaviors have significant influence on the band structures and density of states of CrB6 monolayer. We hope that our results can help experimentalists synthesize better sensor materials based on hexagonal borophene.

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First-principles study on α/β/γ-FeB6 monolayers as potential gas sensor for H2S and SO2

Wang,

Zhang,

Huang

et al. 2023

J Mol Model

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Highly selective and reversible 2D PtX2 (X = P, As) hazardous gas sensors: Ab-initio study

Cited by 16 publications

References 52 publications

Machine learning and DFT investigation of CO, CO₂and CH₄adsorption on pristine and defective two-dimensional magnesene

Machine learning and DFT investigation of CO, CO₂and CH₄adsorption on pristine and defective two-dimensional magnesene

First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene

First-principles study on α/β/γ-FeB6 monolayers as potential gas sensor for H2S and SO2

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Highly selective and reversible 2D PtX2 (X = P, As) hazardous gas sensors: Ab-initio study

Cited by 16 publications

References 52 publications

Machine learning and DFT investigation of CO, CO2and CH4adsorption on pristine and defective two-dimensional magnesene

Machine learning and DFT investigation of CO, CO2and CH4adsorption on pristine and defective two-dimensional magnesene

First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene

First-principles study on α/β/γ-FeB6 monolayers as potential gas sensor for H2S and SO2

Contact Info

Product

Resources

About

Machine learning and DFT investigation of CO, CO₂and CH₄adsorption on pristine and defective two-dimensional magnesene

Machine learning and DFT investigation of CO, CO₂and CH₄adsorption on pristine and defective two-dimensional magnesene