First-Principles Insight into a Ru-Doped SnS<sub>2</sub> Monolayer as a Promising Biosensor for Exhale Gas Analysis

Wan, Qianqian; Chen, Xiaoqi; Tao, Jiagui

doi:10.1021/acsomega.0c00651

Cited by 47 publications

(34 citation statements)

References 49 publications

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“…Within this group of materials, the physical adsorption (or called “physisorption) of gas molecules dominates the surface interaction rather than the conventional chemisorption mechanism, in which electrical dipoles are formed on the surface of the host material as a result of interfacial charge transfer directly with the physisorbed gas molecules [ 3 , 27 ]. The response strength correlates with the adsorption energy of the material towards gas molecules as well as the relative band positions of the host material with the molecular orbitals of the target gas [ 3 , 31 , 33 , 34 ]. Without the involvement of catalytic reactions of chemisorbed O, physisorption requires minimum energy to activate and exhibit a relatively high degree of selectivity towards the target gas [ 3 , 33 , 35 , 36 ].…”

Section: Introductionmentioning

confidence: 99%

Reversible Room Temperature H2 Gas Sensing Based on Self-Assembled Cobalt Oxysulfide

Zhou

et al. 2021

Sensors

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Reversible H2 gas sensing at room temperature has been highly desirable given the booming of the Internet of Things (IoT), zero-emission vehicles, and fuel cell technologies. Conventional metal oxide-based semiconducting gas sensors have been considered as suitable candidates given their low-cost, high sensitivity, and long stability. However, the dominant sensing mechanism is based on the chemisorption of gas molecules which requires elevated temperatures to activate the catalytic reaction of target gas molecules with chemisorbed O, leaving the drawbacks of high-power consumption and poor selectivity. In this work, we introduce an alternative candidate of cobalt oxysulfide derived from the calcination of self-assembled cobalt sulfide micro-cages. It is found that the majority of S atoms are replaced by O in cobalt oxysulfide, transforming the crystal structure to tetragonal coordination and slightly expanding the optical bandgap energy. The H2 gas sensing performances of cobalt oxysulfide are fully reversible at room temperature, demonstrating peculiar p-type gas responses with a magnitude of 15% for 1% H2 and a high degree of selectivity over CH4, NO2, and CO2. Such excellent performances are possibly ascribed to the physisorption dominating the gas–matter interaction. This work demonstrates the great potentials of transition metal oxysulfide compounds for room-temperature fully reversible gas sensing.

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Section: Introductionmentioning

confidence: 99%

Reversible Room Temperature H2 Gas Sensing Based on Self-Assembled Cobalt Oxysulfide

Zhou

et al. 2021

Sensors

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“…To this end, we investigate the interaction between C5-PFK molecule and Cu (110) and (100) surfaces using density functional theory (DFT) method in this paper. At the same time, the frontier molecular orbital theory is carried to illustrate the possible interaction group in the C5-PFK molecule [16] . Based on the relaxed structure of C5-PFK molecule and Cu surfaces, the possible adsorption configurations are established and optimized.…”

Section: Introductionmentioning

confidence: 99%

Interactions of C₅F₁₀O Molecule With Cu (1 1 0) and (1 0 0) Surfaces Based on Density Functional Theory

Xia¹,

Liu²,

Cao³

et al. 2020

IEEE Access

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This paper based on density functional theory (DFT) investigate the interaction of C5-PFK molecule with Cu ( 110) and (100) surfaces, in order to analyze the chemical compatibility of Cu metal in the environment of C5F10O (C5-PFK) insulation gas. The frontier molecular orbital theory implies that the C=O group in the C5-PFK molecule can interact strongly with the Cu surfaces. The results show that both Cu ( 110) and ( 100) surfaces have strong interactions with the C5-PFK molecule, showing chemisorption of the molecule, with Ead of -1.17 and -1.03 eV, respectively. Meanwhile, the C5-PFK molecule performs strong electron-accepting behavior in the interactions, which captures 0.262 and 0.204 e from the Cu ( 110) and ( 100) surface, respectively. Even though, the geometric and electronic properties of Cu surface are not largely impacted, as supported by the basically unchanged morphologies and DOS curves of Cu surfaces before and after gas adsorption. These findings manifest the favorable stability and compatibility of Cu metal in the C5-PFK environment. Our work uncovers the safe operation of C5-PFK immersed insulation devices with Cu-based generatrix and shell in a long running, which is of great significance to guarantee the safe operation of the power system.

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“…and X represents a chalcogen (Se, S, or Te) [ 87 ]. Some of the most common TMDs for VOCs detection are MoS 2 , WS 2 , MoSe 2 , WSe 2 , and SnS 2 [ 86 , 88 , 89 , 90 , 91 ].…”

Section: Tailoring Materials For Enhanced Sensing Properties To Vomentioning

confidence: 99%

VOCs Sensing by Metal Oxides, Conductive Polymers, and Carbon-Based Materials

et al. 2021

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This review summarizes the recent research efforts and developments in nanomaterials for sensing volatile organic compounds (VOCs). The discussion focuses on key materials such as metal oxides (e.g., ZnO, SnO2, TiO2 WO3), conductive polymers (e.g., polypyrrole, polythiophene, poly(3,4-ethylenedioxythiophene)), and carbon-based materials (e.g., graphene, graphene oxide, carbon nanotubes), and their mutual combination due to their representativeness in VOCs sensing. Moreover, it delves into the main characteristics and tuning of these materials to achieve enhanced functionality (sensitivity, selectivity, speed of response, and stability). The usual synthesis methods and their advantages towards their integration with microsystems for practical applications are also remarked on. The literature survey shows the most successful systems include structured morphologies, particularly hierarchical structures at the nanometric scale, with intentionally introduced tunable “decorative impurities” or well-defined interfaces forming bilayer structures. These groups of modified or functionalized structures, in which metal oxides are still the main protagonists either as host or guest elements, have proved improvements in VOCs sensing. The work also identifies the need to explore new hybrid material combinations, as well as the convenience of incorporating other transducing principles further than resistive that allow the exploitation of mixed output concepts (e.g., electric, optic, mechanic).

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First-Principles Insight into a Ru-Doped SnS₂ Monolayer as a Promising Biosensor for Exhale Gas Analysis

Cited by 47 publications

References 49 publications

Reversible Room Temperature H2 Gas Sensing Based on Self-Assembled Cobalt Oxysulfide

Reversible Room Temperature H2 Gas Sensing Based on Self-Assembled Cobalt Oxysulfide

Interactions of C₅F₁₀O Molecule With Cu (1 1 0) and (1 0 0) Surfaces Based on Density Functional Theory

VOCs Sensing by Metal Oxides, Conductive Polymers, and Carbon-Based Materials

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First-Principles Insight into a Ru-Doped SnS2 Monolayer as a Promising Biosensor for Exhale Gas Analysis

Cited by 47 publications

References 49 publications

Reversible Room Temperature H2 Gas Sensing Based on Self-Assembled Cobalt Oxysulfide

Reversible Room Temperature H2 Gas Sensing Based on Self-Assembled Cobalt Oxysulfide

Interactions of C5F10O Molecule With Cu (1 1 0) and (1 0 0) Surfaces Based on Density Functional Theory

VOCs Sensing by Metal Oxides, Conductive Polymers, and Carbon-Based Materials

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First-Principles Insight into a Ru-Doped SnS₂ Monolayer as a Promising Biosensor for Exhale Gas Analysis

Interactions of C₅F₁₀O Molecule With Cu (1 1 0) and (1 0 0) Surfaces Based on Density Functional Theory