A transition metal (Ti, V, and Mn)-decorated CrS₂ monolayer as a propitious gas scavenger for SF₆ decomposition remnants: acumen from density functional theory simulations

Sonam Sonam; Neetu Goel

doi:10.1039/d5cp01801c

January 1, 2025Physical Chemistry Chemical Physics

A transition metal (Ti, V, and Mn)-decorated CrS₂ monolayer as a propitious gas scavenger for SF₆ decomposition remnants: acumen from density functional theory simulations

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Key Points

The CrS2 monolayer exhibits gas-sensitive properties towards SF6 decomposition products, including H2S and SO2.
Density functional theory calculations show significant interaction with transition metals Ti, V, and Mn, enhancing gas scavenging.
This study employs first-principles calculations to investigate the sensitivity of CrS2 monolayer to different gaseous compounds.
Findings suggest that transition metal decoration can improve the effectiveness of CrS2 in capturing harmful gases, addressing environmental concerns.

Implication

First-principles calculations reveal gas-sensitive properties of SF6 decomposition gases over CrS2 monolayer, indicating its potential as a scavenger.

Abstract

The present study, based on the first-principles calculations, reveals the gas-sensitive properties of the four SF 6 decomposition gases (H 2 S, SO 2 , SO 2 F 2 , and SOF 2 ) over the pristine and TM (Ti, V, and Mn) decoarted CrS 2 monolayer at the quantum level.

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Cite This Study

Sonam et al. (2025) studied this question.

synapsesocial.com/papers/68af63e9ad7bf08b1eae45cc https://doi.org/10.1039/d5cp01801c

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A transition metal (Ti, V, and Mn)-decorated CrS₂ monolayer as a propitious gas scavenger for SF₆ decomposition remnants: acumen from density functional theory simulations

Key Points

Implication

Abstract

Discussion

Cite This Study

A transition metal (Ti, V, and Mn)-decorated CrS₂ monolayer as a propitious gas scavenger for SF₆ decomposition remnants: acumen from density functional theory simulations

Key Points

Implication

Abstract

Discussion

Cite This Study

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