DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S

Cui, Hongyuan; Jiang, Jing; Gao, Chenshan; Dai, Fukang; An, Jia; Wen, Zhongquan; Liu, Yuanyuan

doi:10.1016/j.apsusc.2022.152522

Cited by 41 publications

(8 citation statements)

References 49 publications

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“…It is well known that the mechanism of gas sensing involves the electron transfer or co-existence (electrical response) between gas molecules and adsorbents. − Weak interactions do not induce a significant electrical response. − Transition metal (TM) decoration as a cost-effective and facile method can effectively enhance their electric conductivity and electrochemical performance due to the strong interactions between gas molecules and adsorbents. − Among them, the InN monolayer is considered an excellent candidate for decorating. Guo et al reported that noble metal atom (Pd, Pt, Ag, and Au)-decorated InN monolayers as a gas sensing material could cause an obvious electrical response of NO 2 adsorption.…”

Section: Introductionmentioning

confidence: 99%

Metal-Decorated InN Monolayer Senses N₂ against CO₂

Tao

Dastan

Wang

et al. 2023

ACS Appl. Mater. Interfaces

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Poor selectivity is a common problem faced by gas sensors. In particular, the contribution of each gas cannot be reasonably distributed when a binary mixture gas is co-adsorbed. In this paper, taking CO2 and N2 as an example, density functional theory is used to reveal the mechanism of selective adsorption of a transition metal (Fe, Co, Ni, and Cu)-decorated InN monolayer. The results show that Ni decoration can improve the conductivity of the InN monolayer while at the same time demonstrating an unexpected affinity for binding N2 instead of CO2. Compared with the pristine InN monolayer, the adsorption energies of N2 and CO2 on the Ni-decorated InN are dramatically increased from −0.1 to −1.93 eV and from −0.2 to −0.66 eV, respectively. Interestingly, for the first time, the density of states demonstrates that the Ni-decorated InN monolayer achieves a single electrical response to N2, eliminating the interference of CO2. Furthermore, the d-band center theory explains the advantage of Ni decorated in gas adsorption over Fe, Co, and Cu atoms. We also highlight the necessity of thermodynamic calculations in evaluating practical applications. Our theoretical results provide new insights and opportunities for exploring N2-sensitive materials with high selectivity.

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Section: Introductionmentioning

confidence: 99%

Metal-Decorated InN Monolayer Senses N₂ against CO₂

Tao

Dastan

Wang

et al. 2023

ACS Appl. Mater. Interfaces

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“…Before performing gas adsorption calculations, the lattice parameter of the WS 2 monolayer with the minimum unit cell was determined. Subsequently, a supercell of the WS 2 monolayer was created using a 4 × 4 size and a vacuum slab of 20 Å [32]. The geometric optimization employed a k-point Monkhorst-Pack grid of 3 × 3 × 1 in the Brillouin zone.…”

Section: Methodsmentioning

confidence: 99%

Tailoring gas sensing properties of WS₂ monolayer via Nb and Co embedding for highly sensitive and selective detection of HCN and H₂S gases: a first principle study

Rhrissi,

Bouhmouche,

Arba

et al. 2023

Phys. Scr.

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We report on the adsorption performances of HCN, H2S, HF, and H2 gases on Nb and Co embedded WS2 monolayer using density functional theory calculations. The adsorption configurations, adsorption energy, charge transfer, density of state, band structure, and recovery time were studied to evaluate the possible tailoring of gas sensing properties to improve sensitivity and selectivity of the WS2 monolayer. The results show that HCN exhibits better adsorption on the Nb-embedded WS2 with an adsorption energy of -1.09 eV and charge transfer of -0.18 e, whereas H2S shows superior adsorption on the Co-embedded WS2 with an adsorption energy of -1.1 eV and charge transfer of 0.23 e. Better sensitivity and selectivity were recorded for the adsorption of the HCN and H2S on the Nb and Co-embedded WS2 monolayer respectively. At 398K, the recovery times for the two sensing systems are 54 s and 61s for Nb-embedded WS2 with HCN and Co-embedded WS2 with H2S respectively making them suitable for gas sensing applications. The study reveals the promising capabilities of Nb-embedded WS2 and Co-embedded WS2 in detecting HCN and H2S, respectively. In addition, it thoroughly investigates the influence of surface modifications on the characteristics of gas sensors.

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“…Moreover, the introduction of dopants or vacancies has been found to greatly enhance sensing performance [39][40][41]. For instance, pure WSe 2 have weak interaction (−0.2 eV) with the H 2 S molecule, but both the Cu doping and decoration have changed the type of interaction between the H 2 S and the WSe 2 to strong chemisorption [42]. Similarly, the Ni and Pt-doped MoS 2 exhibited reasonably high adsorption energy for H 2 S and hence can be effectively used for its complete removal [43,44].…”

Section: Introductionmentioning

confidence: 99%

Influence of Be vacancy on 2D BeN₄ single-layer for enhanced H₂S sensing: prediction from first-principles simulations

Lakshmy,

Banerjee,

Sanyal

et al. 2024

J. Phys. D: Appl. Phys.

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A notable surge in research interest directed towards the exploration and development of two-dimensional (2D) materials, specifically in the realm of advancing nano-devices, with a special focus on applications in gas detection, has been observed. Among these materials, the spotlight has fallen on a newly synthesized single-layered Dirac Semimetal, known as BeN4, which holds great promise as a potential candidate for an efficient gas sensor. The current investigation uses first-principles calculations to examine the H2S detection capability of pristine and point-defect-tempted BeN4 single-layers. The H2S molecule has been observed to be weakly adsorbed on pure BeN4 through weak Van der Waals (vdW) interaction exhibiting very low adsorption energy of -0.0726 eV and insignificant charge transport. The impact of the Be vacancy point defect in BeN4 was the surge in H2S adsorption energy to -0.582 eV, manifested by enhanced charge transmission (0.02e) from the H2S molecule to the BeN4 with Be defects. The reasonable physical steadiness and modest recovery time (6 ms) at ambient conditions indicate the possibility of Be point-defected BeN4 being a contender as a sensor material for designing and developing a robust H2S gas sensor. In addition, the sensor exhibited a selective response towards the H2S gas molecules. Our findings will provide a reference line for the fabrication of innovative H2S detectors, showcasing the practical implications of the observed enhancements in H2S adsorption energy and charge transmission in Be point-defected BeN4 structures.

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DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S

Cited by 41 publications

References 49 publications

Metal-Decorated InN Monolayer Senses N₂ against CO₂

Metal-Decorated InN Monolayer Senses N₂ against CO₂

Tailoring gas sensing properties of WS₂ monolayer via Nb and Co embedding for highly sensitive and selective detection of HCN and H₂S gases: a first principle study

Influence of Be vacancy on 2D BeN₄ single-layer for enhanced H₂S sensing: prediction from first-principles simulations

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DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S

Cited by 41 publications

References 49 publications

Metal-Decorated InN Monolayer Senses N2 against CO2

Metal-Decorated InN Monolayer Senses N2 against CO2

Tailoring gas sensing properties of WS2 monolayer via Nb and Co embedding for highly sensitive and selective detection of HCN and H2S gases: a first principle study

Influence of Be vacancy on 2D BeN4 single-layer for enhanced H2S sensing: prediction from first-principles simulations

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Metal-Decorated InN Monolayer Senses N₂ against CO₂

Metal-Decorated InN Monolayer Senses N₂ against CO₂

Tailoring gas sensing properties of WS₂ monolayer via Nb and Co embedding for highly sensitive and selective detection of HCN and H₂S gases: a first principle study

Influence of Be vacancy on 2D BeN₄ single-layer for enhanced H₂S sensing: prediction from first-principles simulations