A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption

Fan, Yuehua; Zhang, Jinyan; Qiu, Yu; Zhu, Jia; Zhang, Yongfan; Hu, Guoliang

doi:10.1016/j.commatsci.2017.06.029

Cited by 229 publications

(62 citation statements)

References 49 publications

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“…At the same time, the C≡O bond on the inner of the CO molecule elongated to 1.16 Å from 1.14 Å for the gas phase, while the Pd-N and Pd-In bonds were prolonged to 2.09 and 3.01 Å, respectively. These deformations indicate the activation effect on the geometries of the CO molecule and the Pd-InN monolayer during adsorption [32]. The calculated Ead for CO adsorption is −2.12 eV, much larger than that in a pristine InN system (−0.223 eV), as reported in Reference [15], indicating the enhanced adsorption performance of Pd-doping on the nano-surface.…”

Section: Adsorption Behavior Of the Pd-inn Monolayersupporting

confidence: 47%

Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Zhu

2019

Applied Sciences

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A transition metal (TM) doped InN monolayer has demonstrated with superior behavior for gas adsorption and sensing. For this paper, we studied the adsorption behavior of a Pd-doped InN (Pd-InN) monolayer upon CO and NO using the first-principles theory. Our results show that the Pd-InN monolayer has a stronger interaction with the CO molecule, compared with the NO molecule, with larger adsorption energy of 2.12 eV, compared to −1.65 eV. On the other hand, the Pd-InN monolayer undergoes more obvious deformation of the electronic behavior in the NO system, making the surface become semimetallic with a 0 eV band gap. Thus, the Pd-InN monolayer could be a promising candidate as a resistance-type sensor for NO detection and as a gas adsorbent for CO removal. We are hopeful that this work can offer the basic physicochemical properties and potential applications of the Pd-InN monolayer, which is beneficial for its further exploration in many fields.

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Section: Adsorption Behavior Of the Pd-inn Monolayersupporting

confidence: 47%

Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Zhu

2019

Applied Sciences

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“…Reproduced with permission from Ref. [ 296 ]. Copyright (2017) Elsevier; Calculated projected density of states c with NO 2 adsorbed on monolayer MoS 2 , d Si-doped MoS 2 .…”

Section: Theoretical Investigations Of No 2 Adsorpmentioning

confidence: 99%

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide

2021

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Nitrogen dioxide (NO2), a hazardous gas with acidic nature, is continuously being liberated in the atmosphere due to human activity. The NO2 sensors based on traditional materials have limitations of high-temperature requirements, slow recovery, and performance degradation under harsh environmental conditions. These limitations of traditional materials are forcing the scientific community to discover future alternative NO2 sensitive materials. Molybdenum disulfide (MoS2) has emerged as a potential candidate for developing next-generation NO2 gas sensors. MoS2 has a large surface area for NO2 molecules adsorption with controllable morphologies, facile integration with other materials and compatibility with internet of things (IoT) devices. The aim of this review is to provide a detailed overview of the fabrication of MoS2 chemiresistance sensors in terms of devices (resistor and transistor), layer thickness, morphology control, defect tailoring, heterostructure, metal nanoparticle doping, and through light illumination. Moreover, the experimental and theoretical aspects used in designing MoS2-based NO2 sensors are also discussed extensively. Finally, the review concludes the challenges and future perspectives to further enhance the gas-sensing performance of MoS2. Understanding and addressing these issues are expected to yield the development of highly reliable and industry standard chemiresistance NO2 gas sensors for environmental monitoring.

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“…In addition, the C–O bond of the CO molecule is somewhat elongated to 1.161 Å after adsorption compared with the value of 1.142 Å for the isolated molecule, which means that the CO molecule is activated during the interaction with the RhN 3 -CNT surface. 15…”

Section: Resultsmentioning

confidence: 99%

Interaction of CO and CH₄ Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N₃-CNTs: A First-Principles Study

Cui

Zhang

et al. 2018

ACS Omega

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Using a first-principles theory, the structural and electronic behaviors of noble metal atom (Rh, Pd, and Pt)-decorated N 3 -CNTs were investigated. Meanwhile, the adsorption behavior of CO and CH 4 molecules onto Rh-, Pd-, and Pt-decorated N 3 -CNTs was studied as well to exploit their potential applications. Results indicate that noble metal atoms are likely to be adsorbed on the N 3 center of pyridine-like N 3 -CNTs under electrophilic attack. Moreover, the noble metal-embedded N 3 group would provide CNTs with enhanced performance for gas adsorption compared with noble metal-embedded surfaces because of the improvement of chemical activity and electron mobility in our proposed configurations. The findings in this report would be beneficial for exploiting a possible adsorbent for CO scavenging with excellent adsorbing ability and a possible sensor for CH 4 detection with good sensitivity and recovery behavior.

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A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption

Cited by 229 publications

References 49 publications

Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide

Interaction of CO and CH₄ Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N₃-CNTs: A First-Principles Study

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A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption

Cited by 229 publications

References 49 publications

Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Adsorption and Sensing Behaviors of Pd-Doped InN Monolayer upon CO and NO Molecules: A First-Principles Study

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide

Interaction of CO and CH4 Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N3-CNTs: A First-Principles Study

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Interaction of CO and CH₄ Adsorption with Noble Metal (Rh, Pd, and Pt)-Decorated N₃-CNTs: A First-Principles Study