First-principles study of CO and NO adsorption on pristine and transition metal doped blue phosphorene

Chen, Guo‐Xiang; Wang, Doudou; Li, Hanxiao; Liu, Shuai; Zhang, Jianmin

doi:10.1016/j.vacuum.2020.109503

Cited by 32 publications

(4 citation statements)

References 51 publications

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“…In recent decades, various methods including ion-exchange [ 7 ], membrane separation [ 8 ], chemical oxidation [ 9 ], photodegradation [ 10 , 11 ], adsorption [ 12 , 13 , 14 , 15 ] and other technologies [ 16 , 17 , 18 ] have been employed to treat TC pollution in water. Among above methods, the adsorption is widely used in the field of TC wastewater treatment due to its advantages such as simple operation, low price, random reaction conditions, no significant changes in active sites and spatial structure after adsorption, and reusability of absorbents [ 19 , 20 , 21 ].…”

Section: Introductionmentioning

confidence: 99%

Designing Phenyl Porous Organic Polymers with High-Efficiency Tetracycline Adsorption Capacity and Wide pH Adaptability

et al. 2022

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Adsorption is an effective method to remove tetracycline (TC) from water, and developing efficient and environment-friendly adsorbents is an interesting topic. Herein, a series of novel phenyl porous organic polymers (P-POPs), synthesized by one-pot polymerization of different ratios of biphenyl and triphenylbenzene under AlCl3 catalysis in CH2Cl2, was studied as a highly efficient adsorbent to removal of TC in water. Notably, the obtained POPs possessed abundant phenyl-containing functional groups, large specific surface area (1098 m2/g) with abundant microporous structure, high pore volume (0.579 cm3/g), favoring the removal of TC molecules. The maximum adsorption capacity (fitted by the Sips model) could achieve 581 mg/g, and the adsorption equilibrium is completed quickly within 1 h while obtaining excellent removal efficiency (98%). The TC adsorption process obeyed pseudo-second-order kinetics and fitted the Sips adsorption model well. Moreover, the adsorption of POPs to TC exhibited a wide range of pH (2–10) adaptability and outstanding reusability, which could be reused at least 5 times without significant changes in structure and efficiency. These results lay a theoretical foundation for the application of porous organic polymer adsorbents in antibiotic wastewater treatment.

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Section: Introductionmentioning

confidence: 99%

Designing Phenyl Porous Organic Polymers with High-Efficiency Tetracycline Adsorption Capacity and Wide pH Adaptability

et al. 2022

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“…The lattice constant, P-P bond length, and buckling height (h) of BP are determined to be 9.89, 2.28, and 1.25 Å, respectively, which are in good agreement with previous ndings. [23][24][25][26][27] Subsequently, the atomic congurations of maingroup metal-doped BP monolayers (M-BPs) are constructed and optimized (Fig. 1b), where the doped metals are coordinated with three surrounding P atoms.…”

Section: Structures Stabilities and Electronic Propertiesmentioning

confidence: 99%

“…Liu et al demonstrated that transition metal substitutional doping can effectively modify the adsorption behavior of BP towards CO and NO. 23 Theoretical calculations have revealed that Si doping enhances the hydrophilicity and electrical conductivity of BP, while alkali metal modification allows for adjustable adsorption towards H 2 . 24,25 Furthermore, recent studies have shown that Pt single-atom modification enhances the catalytic activity of BP for the HER.…”

Section: Introductionmentioning

confidence: 99%

Unveiling the electrocatalytic potential of main-group metal-doped blue phosphorene for oxygen and hydrogen evolution reactions through a computational study

Hu,

Yong,

Zhang

et al. 2024

J. Mater. Chem. A

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“…ML BlueP has sparked considerable research interest due to its superior attributes and potential uses in nanoelectronic apparatuses. A plethora of studies have demonstrated that the structural and spin-polarized electronic characteristics of ML BlueP can be remarkably modified by adjusting various parameters such as edge configurations [65], adsorption [64,66], defects [67], and impregnation with diverse elements [58,59,64,[68][69][70]. Nonetheless, the transport properties of ML BlueP doped with nonmetal have rarely been analyzed, in our preceding work, we have examined the transport attributes of the C-doped ML ZblueP [71].…”

Section: Introductionmentioning

confidence: 99%

Zigzag Blue Phosphorene Nanoribbons doped with Si atom for Perfect Spin Filtering, Rectification Behavior and NDR Based Devices

Lei,

Wei,

Lin

et al. 2023

Preprint

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In this study, we applied Density Functional Theory (DFT) and Nonequilibrium Green’s Function (NEGF) framework to investigate the quantum transport characteristics of Zigzag Blue Phosphorene (ZblueP) nanoribbons doped with Silicon (Si). We aimed to delve into the structural stability, as well as the electronic and transport properties of the device in question. Intriguingly, we discovered that doping strategies can effectively morph a monolayer (ML) of Si-doped ZblueP into a spintronic nanodevice boasting several distinctive transport attributes. Firstly, under certain bias, our model displayed an impressively high dual spin filtering effect (SFE). Secondly, we observed a spin rectifier with a considerable rectifica-tion ratio (RR) of 8.50 x 102. Lastly, we noticed negative differential resistance featuring a peak-to-valley current ratio (PVCR) of 9.65 x 102. Our findings suggest a promising path towards the advancement of high-performing ML ZblueP spintronics technology through Si doping. The results underscore that our model holds substantial potential for utilization in nanoscale spintronic devices.

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First-principles study of CO and NO adsorption on pristine and transition metal doped blue phosphorene

Cited by 32 publications

References 51 publications

Designing Phenyl Porous Organic Polymers with High-Efficiency Tetracycline Adsorption Capacity and Wide pH Adaptability

Designing Phenyl Porous Organic Polymers with High-Efficiency Tetracycline Adsorption Capacity and Wide pH Adaptability

Unveiling the electrocatalytic potential of main-group metal-doped blue phosphorene for oxygen and hydrogen evolution reactions through a computational study

Zigzag Blue Phosphorene Nanoribbons doped with Si atom for Perfect Spin Filtering, Rectification Behavior and NDR Based Devices

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