First-principles study of methanol adsorption on heteroatom-doped phosphorene

Liu, Dongdong; Shi, Yongliang; Li, Tao; Yan, Dafeng; Chen, Ru; Wang, Shuangyin

doi:10.1016/j.cclet.2018.01.041

Cited by 17 publications

(3 citation statements)

References 25 publications

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“…Due to higher adsorption energy and negligible charge transfer, NH 3 and HCN adsorb on pristine greenP through physisorption, which mainly contributed by the van der Waals interactions. Although the physisorption would facilitate the desorption of gas and the recovery of gas sensors, it is not suitable for the sensing of NH 3 and HCN using greenP due to the low sensitivity [50][51][52][53]. In contrast, the charge transferred from greenP to O 3 and SO 2 is more signi cant.…”

Section: Resultsmentioning

confidence: 99%

Inorganic gas sensing of green phosphorene nanosheet: insights from density functional theory

Mao

Dong

et al. 2020

J. Phys.: Condens. Matter

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Our work highlights the functionality of a novel two-dimensional phosphorene allotrope entitled green phosphorene for inorganic gas detection for the rst time. Four inorganic molecules, NH 3 , SO 2 , HCN and O 3 , are considered as adsorbates and the adsorption conformation, adsorption energy, charge transfer, density of states, and electronic band structure are systematically scrutinized based on density functional theory. Our calculations show that the adsorption energy of O 3 on pristine green phosphorene is the lowest among the four considered gas molecules, suggesting that the substrate is more sensitive to O 3 . Signi cant changes in electronic structures con rm the possibility of green phosphorene for O 3 detection. Biaxial strains and electric elds were applied to investigate the changes in adsorption behavior. The presence of compressive strain could enhance adsorption sensitivity between O 3 and green phosphorene, while the tensile strain induces the dissociative adsorption that not suitable for reversible sensor. Furthermore, by controlling the orientation of external electric eld, it is possible to achieve O 3 adsorption-desorption cycle, which is of great signi cance for green phosphorene in the application of reversible gas sensor.

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Section: Resultsmentioning

confidence: 99%

Inorganic gas sensing of green phosphorene nanosheet: insights from density functional theory

Mao

Dong

et al. 2020

J. Phys.: Condens. Matter

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“…The Bader charge analysis method was used to calculate the charge distribution and corresponding charge transfer (Δρ) between NO 2 gas molecules and ZIF‐8, with the adsorption energy calculated as follows: [ 47 ]

\begin{equation}{{\Delta}}\rho \ = {\rho }_{ZIF + NO2}\ - {\rho }_{ZIF} - {\rho }_{NO2}\ \end{equation}

where ρ ZIF+NO2 , ρ ZIF , and ρ NO2 denote the charge distributions after adsorption, separation from NO 2 , and on a single NO 2 molecule, respectively. A negative Δρ indicates the transfer of electrons from ZIF‐8 to NO 2 .…”

Section: Methodsmentioning

confidence: 99%

Antibacterial Defective‐ZIF‐8/PPY/BC‐Based Flexible Electronics as Stress‐Strain and NO₂ Gas Sensors

Men,

Qin,

Yang

et al. 2024

Adv Funct Materials

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Intelligent wearable sensors play a crucial role in the detection of toxic gases and monitoring physiological signals, thereby effectively ensuring environmental and personal health safety. Nonetheless, achieving the requirements for antibacterial properties, comfortable wear, and multifunctional detection remains a major challenge. In this study, a novel Def‐ZIF‐8/PPY/BC‐based flexible sensor is developed by in situ growth of zeolitic imidazolate frameworks‐8 (ZIF‐8) and polypyrrole (PPY) on bacterial cellulose (BC), followed by water immersion. The Def‐ZIF‐8/PPY/BC‐based flexible sensor demonstrates effective dual‐sensitivity responses to nitrogen dioxide (NO2) toxic gas and stress‐strain behaviors at room temperature. The structural characterization and theoretical calculations affirm that the innovative water treatment method successfully introduces defects into ZIF‐8, resulting in a significant 2.57‐fold improvement in response intensity to 80 ppm NO2. Stress‐strain sensing performance analysis reveals that the Def‐ZIF‐8/PPY/BC‐based flexible sensor exhibited high sensitivity (6.44 kPa−1), rapid response and recovery times (0.7/0.4 s), and exceptional cyclic stability (8000 cycles). Further, the inhibitory effect of ZIF‐8 on common bacterial strains contributes to the exceptional antibacterial properties (antibacterial rate exceeding 99%) of the Def‐ZIF‐8/PPY/BC based on the flexible sensor. This study offers a significant advancement in metal‐organic framework defect engineering and provides an effective strategy for developing multifunctional wearable sensors.

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“…Phosphorus (P) has many colorful allotropes such as black, blue, green, red, white, purple, and yellow phosphorus . Among these allotropes, the representative layered black P, which can be exfoliated into a single layer or few layers, possesses unique anisotropic properties and tunable band gap, carrier mobility, and magnetic properties. − These distinctive characteristics make black P an emerging star in various applications and arouse deeper research studies of P materials. − In 2014, blue P was first predicted by theoretical calculations as a new member of two-dimensional (2D) materials . Two years later, the single-layer (SL) blue P was successfully synthesized, and it exhibited semiconductor properties .…”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional Layered Green Phosphorus as an Anode Material for Li-Ion Batteries

Wang

Liu

Cao

et al. 2022

ACS Appl. Energy Mater.

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Green phosphorus (GP), an allotrope of two-dimensional (2D) layered phosphorus, is considered to be a promising anode material for Li-ion batteries (LIBs) due to its high theoretical specific capacity (2596 mAh/g) based on the formation of Li 3 P, good flexibility, and high electronic conductivity. In this work, the lithiation mechanism of GP with different layers as anode materials in LIBs is mainly investigated using first-principles calculations. The theoretical calculations indicate that the single-layer (SL) GP shows a higher specific capacity (432.7 mAh/g) than double-layer (DL) and bulk GP (288.4 mAh/g). The Li diffusion in GP is fast with a small energy barrier of 0.14 eV along the zigzag direction. Besides, the average lithiation voltages of SL, DL, and bulk GP are 1.33, 1.35, and 2.07 V, respectively, which exhibit an increasing tendency with the increasing number of GP layers. Additionally, the specific capacity of GP is higher than that of the extensively investigated black phosphorus anode. The obtained results are important for the further investigation of GP as a type of anode material for Li-ion batteries.

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First-principles study of methanol adsorption on heteroatom-doped phosphorene

Cited by 17 publications

References 25 publications

Inorganic gas sensing of green phosphorene nanosheet: insights from density functional theory

Inorganic gas sensing of green phosphorene nanosheet: insights from density functional theory

Antibacterial Defective‐ZIF‐8/PPY/BC‐Based Flexible Electronics as Stress‐Strain and NO₂ Gas Sensors

Two-Dimensional Layered Green Phosphorus as an Anode Material for Li-Ion Batteries

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First-principles study of methanol adsorption on heteroatom-doped phosphorene

Cited by 17 publications

References 25 publications

Inorganic gas sensing of green phosphorene nanosheet: insights from density functional theory

Inorganic gas sensing of green phosphorene nanosheet: insights from density functional theory

Antibacterial Defective‐ZIF‐8/PPY/BC‐Based Flexible Electronics as Stress‐Strain and NO2 Gas Sensors

Two-Dimensional Layered Green Phosphorus as an Anode Material for Li-Ion Batteries

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Antibacterial Defective‐ZIF‐8/PPY/BC‐Based Flexible Electronics as Stress‐Strain and NO₂ Gas Sensors