Pd, Ni, Cu and Ag modified SnS: A potential candidate for NH3 and NO2 detection and scavenging

Sang, Tianyi; Sun, Hao; Li, Tao; Yang, Yihao; Wang, Ziyi; Zhang, Zhixian; Zhang, Ruyue; Tian, Hong; Song, Ruimin; Chen, Weigen

doi:10.1016/j.apsusc.2022.155404

Cited by 22 publications

(10 citation statements)

References 44 publications

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“…And the adsorption of NO 2 increases the work function of M-BN, while the adsorption of NH 3 lowers the work function of metal-modified BN. This may be due to the adsorption of NH 3 boosting electron migration, while NO 2 hinders electron migration …”

Section: Resultsmentioning

confidence: 99%

“…19−21 For instance, Li et al found the Fe-doped H 4,4,4 -graphyne could be regarded as an ideal material for monitoring CO because of its strong adsorption performance and obvious electron transfer between Fe-H 4,4,4graphyne and CO. 22 Sang et al explored the electronic characteristics and adsorption mechanism of NH 3 and NO 2 on the SnS monolayer with transition metal (Ag, Cu, Ni, and Pd) modification by density functional theory (DFT). 23 The results indicate that the modification of transition metals altered the energy band and work function of SnS, thereby improving the conductivity of the composite material. It was helpful to improve the sensing properties of NH 3 and NO 2 .…”

Section: ■ Introductionmentioning

confidence: 93%

“…This may be due to the adsorption of NH 3 boosting electron migration, while NO 2 hinders electron migration. 23 In order to preliminarily evaluate the superiority of the M-BN composite material, the recovery time of the sensors based on M-BN was researched. The theoretical recovery time of the structures for four harmful gases (NO 2 , NO, NH 3 , and CO) is investigated.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

“…Two-dimensional materials have been well used for gas sensing and adsorption due to their special, unique characteristics, such as chemical activity, substantial specific surface area, and excellent carrier mobility. − For instance, Li et al found the Fe-doped H 4,4,4 -graphyne could be regarded as an ideal material for monitoring CO because of its strong adsorption performance and obvious electron transfer between Fe- H 4,4,4 -graphyne and CO . Sang et al explored the electronic characteristics and adsorption mechanism of NH 3 and NO 2 on the SnS monolayer with transition metal (Ag, Cu, Ni, and Pd) modification by density functional theory (DFT) . The results indicate that the modification of transition metals altered the energy band and work function of SnS, thereby improving the conductivity of the composite material.…”

Section: Introductionmentioning

confidence: 99%

“…The peak enhancement of Ag-BN and Au-BN systems is mainly concentrated between −8 to −2 eV, which contributes to the contribution of the p-orbital of the O atom (−8 to −5 eV) and metal atom's d-orbital (−5 to -2 eV). In summary, the interaction between orbitals can reflect further changes in the conductivity and activated electrons of the adsorption system at the microscopic level 23. ■CONCLUSIONSIn this work, the pristine BN and M-BN (M = Rh, Pd, Ag, Ir, Pt, and Au) adsorption characteristics, as well as the electrical behaviors for NO 2 , NO, NH 3 , and CO, were researched, and the most stable structure of M-BN as NO 2 , NO, NH 3 , and CO gas sensor is obtained.…”

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confidence: 99%

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Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Zhang,

Qin,

Zhu

et al. 2023

Langmuir

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To investigate the application of modified hexagonal boron nitride (h-BN) in the detection and monitoring of harmful gases (NO 2 , NO, NH 3 , and CO), first-principles calculations are applied to study the geometric structure and electronic behavior of the adsorption system. In this paper, the four adsorption sites, namely, B, N, bridge, and hollow sites, are considered to explore the stable adsorption structure of metals (M = Rh, Pd, Ag, Ir, Pt, and Au) on the BN surface. The calculation results demonstrate that the geometric structures of metal at the N-site are relatively stable. Subsequently, the different adsorption structures of NO 2 , NO, NH 3 , and CO on M-BN are researched. The electron transfer, charge difference density, and work function of the stable adsorption structure are calculated. The results show that NO 2 , NO, and CO have the strongest adsorption capacity in the Ir-BN system, with adsorption energies of −2.705, −5.064, and −3.757 eV, respectively. The Pt-BN system has an excellent adsorption performance (−2.251 eV) for NH 3 . Compared with the M-BN system, the work function of the adsorption system increases after adsorbing NO 2 , while it decreases after adsorbing NH 3 . This work shows that h-BN with metal modification is a potential material for online monitoring of harmful gases.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 93%

Section: ■ Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Zhang,

Qin,

Zhu

et al. 2023

Langmuir

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Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach^†

Ali,

Rauf,

Ali

2024

ChemistrySelect

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Photocatalytic materials are of great scientific interest due to their potential applications in sustainable energy sources. Band gap and optical absorption of the materials are two core characteristics for photocatalysis that eventually depend on electronic structure. In order to accurately compute (predict) the electronic‐scale properties of a crystalline solid using first principles calculations, which might be costly to measure experimentally, large‐scale atomic level calculation frameworks have been made possible through the use of density functional theory (DFT). We have used DFT with many body perturbation theory (MBPT) by solving the bethe‐salpeter equation (BSE) to priorly predict the properties of bulk tin sulfide (SnS) as it meets the necessary requirements for photocatalytic applications. We fixed the DFT band gap underestimation by including the Hubbard parameter (U) and used projector augmented wave pseudo‐potentials with generalized‐gradient approximation (GGA) to calculate the electronic and optical properties of SnS. Optical properties were computed using independent particle approximation (IPA) and BSE with DFT+U wave functions. Our theoretical results align with experimental data for this material, demonstrating the potential for further research in validating experimental results with theoretical approximations and empirical relations.

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First-Principles Study of SnS for Small Gas-Sensing Applications

Hung,

Jiang,

Lei

et al. 2023

J. Electron. Mater.

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Pd, Ni, Cu and Ag modified SnS: A potential candidate for NH3 and NO2 detection and scavenging

Cited by 22 publications

References 44 publications

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach^†

First-Principles Study of SnS for Small Gas-Sensing Applications

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Pd, Ni, Cu and Ag modified SnS: A potential candidate for NH3 and NO2 detection and scavenging

Cited by 22 publications

References 44 publications

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach†

First-Principles Study of SnS for Small Gas-Sensing Applications

Contact Info

Product

Resources

About

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Adsorption of NO₂, NO, NH₃, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

Unveiling the Electronic Structure of SnS for Photocatalytic Applications: A DFT Approach^†