Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage

Munsif, Sajida; Ayub, Khurshid; Nur-e-Alam, Mohammad; Ahmed, Sarfaraz; Ahmad, Aftab; Ul-Haq, Zaheer

doi:10.1016/j.comptc.2023.114305

Computational and Theoretical Chemistry

2023

DOI: 10.1016/j.comptc.2023.114305

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Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage

Sajida Munsif,

Khurshid Ayub,

Mohammad Nur-e-Alam

et al.

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2024

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Cited by 3 publications

References 74 publications

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Niobium doped MoS2 with double S vacancy defects as gas sensing materials for sulfur-containing gas molecules: A first-principle investigation

Ding,

Miao,

Chen

et al. 2024

Computational and Theoretical Chemistry

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Niobium doped MoS2 with double S vacancy defects as gas sensing materials for sulfur-containing gas molecules: A first-principle investigation

Ding,

Miao,

Chen

et al. 2024

Computational and Theoretical Chemistry

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Density Functional Theory Provides Insights into β-SnSe Monolayers as a Highly Sensitive and Recoverable Ozone Sensing Material

Wu,

Li,

Liang

et al. 2024

Micromachines

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This study explores the potential of β-SnSe monolayers as a promising material for ozone (O3) sensing using density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The adsorption characteristics of O3 molecules on the β-SnSe monolayer surface were thoroughly investigated, including adsorption energy, band structure, density of states (DOSs), differential charge density, and Bader charge analysis. Post-adsorption, hybridization energy levels were introduced into the system, leading to a reduced band gap and increased electrical conductivity. A robust charge exchange between O3 and the β-SnSe monolayer was observed, indicative of chemisorption. Recovery time calculations also revealed that the β-SnSe monolayer could be reused after O3 adsorption. The sensitivity of the β-SnSe monolayer to O3 was quantitatively evaluated through current-voltage characteristic simulations, revealing an extraordinary sensitivity of 1817.57% at a bias voltage of 1.2 V. This sensitivity surpasses that of other two-dimensional materials such as graphene oxide. This comprehensive investigation demonstrates the exceptional potential of β-SnSe monolayers as a highly sensitive, recoverable, and environmentally friendly O3 sensing material.

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First-Principles Insights into Highly Sensitive and Reusable MoS2 Monolayers for Heavy Metal Detection

Wu,

Li,

Liang

et al. 2024

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This study explores the potential of MoS2 monolayers as heavy metal sensors for As, Cd, Hg, and Pb using density functional theory (DFT) and Non-Equilibrium Green’s Function (NEGF) simulations. Our findings reveal that As and Pb adsorption significantly alters the surface structure and electronic properties of MoS2, introducing impurity levels and reducing the band gap. Conversely, Cd and Hg exhibit weaker interactions with the MoS2 surface. The MoS2 monolayer sensors demonstrate exceptional sensitivity for all four target heavy metals, with values reaching 126,452.28% for As, 1862.67% for Cd, 427.71% for Hg, and 83,438.90% for Pb. Additionally, the sensors demonstrate selectivity for As and Pb through distinct response peaks at specific bias voltages. As and Pb adsorption also induces magnetism in the MoS2 system, potentially enabling magnetic sensing applications. The MoS2 monolayer’s moderate adsorption energy facilitates rapid sensor recovery at room temperature for As, Hg, and Cd. Notably, Pb recovery time can be significantly reduced at elevated temperatures, highlighting the reusability of the sensor. These results underscore the potential of MoS2 monolayers as highly sensitive, selective, and regenerable sensors for real-time heavy metal detection.

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Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage

Cited by 3 publications

References 74 publications

Niobium doped MoS2 with double S vacancy defects as gas sensing materials for sulfur-containing gas molecules: A first-principle investigation

Niobium doped MoS2 with double S vacancy defects as gas sensing materials for sulfur-containing gas molecules: A first-principle investigation

Density Functional Theory Provides Insights into β-SnSe Monolayers as a Highly Sensitive and Recoverable Ozone Sensing Material

First-Principles Insights into Highly Sensitive and Reusable MoS2 Monolayers for Heavy Metal Detection

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