Adsorption of toxic H2S, CO and NO molecules on pristine and transition metal doped α-AsP monolayer by first-principles calculations

Chen, Guo‐Xiang; Chen, Xiao‐Na; Wang, Doudou; An, Geon‐Hyoung; Liu, Shuai; Zhang, Jianmin

doi:10.1016/j.physe.2021.115109

Cited by 8 publications

(2 citation statements)

References 63 publications

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“…Doping studies of TM atoms revealed that TM dopants can provide an effective adsorption site for gas molecules, significantly improving the adsorption capacity of α-AsP monolayers to gas molecules. Work function calculations show that TMdoped α-AsP monolayers are sensitive to H 2 S, NO, and CO molecules, as shown in figure 7(b) [68]. Subsequently, for nonmetallic substitution, Si and S-doped α-AsP monolayers can be stable and sensitive to NO 2 adsorption.…”

Section: Doping Regulationmentioning

confidence: 90%

Recent advances in stable arsenic–phosphorus: preparation, properties, and application

Liu¹,

Xue²,

Yu³

et al. 2022

J. Phys. D: Appl. Phys.

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Two-dimensional (2D) arsenic–phosphorus (AsP), as a derivative of black phosphorus (BP), has achieved great progress in regards to preparation methods, property modulation, and front application, which can be attributed to the following two points. The first is that a method has been developed of alloying BP with the congener element arsenic to produce high-quality AsP; the second is that stable AsP possesses unique electronic and optical properties. To conclude the continuous and extensive research, this review focuses on synthesis details, modulation strategies, and application advances of stable AsP. Firstly, several pathways to prepare AsP with different phases are listed. Secondly, multiple solutions to optimize the electronic properties of AsP are discussed, such as strain regulation and composition tuning, and especially composition tuning of AsP including element modification, atomic substitution, and dopant participation, which can bring about adjustments of the lattice structure, bandgaps, and electronic properties. Based on the regulated AsP, applications in infrared photodetectors, high-performance transistors, and efficient-energy storage devices and so on have been widely developed. Although there are challenges ahead, this review may bring new insights into and inspirations for further development of 2D AsP-based materials and devices.

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Section: Doping Regulationmentioning

confidence: 90%

Recent advances in stable arsenic–phosphorus: preparation, properties, and application

Liu¹,

Xue²,

Yu³

et al. 2022

J. Phys. D: Appl. Phys.

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show abstract

“…To handle this issue, methods like doping other atoms, introducing defects in suitable locations, molecular group functionalizing, and other modification techniques have been proposed. − Transition metal (TM) doping is one of the most widely used methods in gas sensing technology. It can provide active adsorption sites on nano surfaces, thereby enhancing the adsorption and sensing properties of two-dimensional materials. − Chen et al have shown that Ni-doped WS 2 has improved adsorption and sensing properties toward CO and C 2 H 2 molecules than pure WS 2 . Tang et al have reported that the adsorption and desorption performance of NbSe 2 for CO 2 and CH 4 gases can be greatly enhanced by doping of Ag, Pd, and Pt atoms …”

Section: Introductionmentioning

confidence: 99%

Metal (Ni, Pd, and Pt)-Doped BS Monolayers as a Gas Sensor upon Vented Gases in Lithium-Ion Batteries: A First-Principles Study

Li,

Wang

2024

Langmuir

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Real-time monitoring of the vented gases emitted by the thermal runaway of lithium-ion batteries (LIBs) is of great significance to the normal use of LIBs. We study systematically the adsorption and sensing performances of pristine and metal-doped BS monolayers to five typical gases (CO, CO 2 , CH 4 , C 2 H 2 , and C 2 H 4 ) emitted from LIBs employing the first-principles method. The adsorption structure and energetics, charge transfer, band structure, density of states, sensitivity, and recovery time are simulated and analyzed. Outstanding sensing properties are predicted for the Ni-, Pd-, and Pt-doped BS monolayers, although their recently synthesized pristine counterpart shows little sensing potential for those gases. The magnitude of the adsorption energy increases from 0.249 eV to 2.32 eV (Ni-BS), 1.954 eV(Pd-BS), and 2.994 eV (Pt-BS) for the CO gas after doping. Besides, significant variation of band gap is observed after gas adsorption in doped BS nanosheets, which leads to huge theoretical values of the sensitivity. The sensitivity for CO,

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Exploring on the possibility of GeS used as small-molecule gases sensing

et al. 2023

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Adsorption of toxic H2S, CO and NO molecules on pristine and transition metal doped α-AsP monolayer by first-principles calculations

Cited by 8 publications

References 63 publications

Recent advances in stable arsenic–phosphorus: preparation, properties, and application

Recent advances in stable arsenic–phosphorus: preparation, properties, and application

Metal (Ni, Pd, and Pt)-Doped BS Monolayers as a Gas Sensor upon Vented Gases in Lithium-Ion Batteries: A First-Principles Study

Exploring on the possibility of GeS used as small-molecule gases sensing

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