Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study

Azam, Mohd Asyadi; Alias, Farizul Muiz; Tack, Liew Weng; Seman, Raja Noor Amalina Raja; Taib, Mohamad Fariz Mohamad

doi:10.1016/j.jmgm.2017.05.003

Cited by 52 publications

(7 citation statements)

References 32 publications

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“…The maximum Hellmann–Feynman force was 0.03 eV/Å, and the stress was less than 0.05 GPa. The maximum atomic displacement was set to less than 1.0 × 10 –3 Å. − …”

Section: Methodsmentioning

confidence: 99%

In Situ Partial Pyrolysis of Sodium Carboxymethyl Cellulose Constructing Hierarchical Pores in the Silicon Anode for Lithium-Ion Batteries

Chang

Liu

Zha

et al. 2021

ACS Appl. Energy Mater.

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Silicon is an attractive anode material for the high-energy-density lithium-ion battery due to its high theoretical capacity (4200 mA h g −1 ). However, larger volume expansion (∼300%) and pulverization during cycling hinder the commercialization of silicon anodes. The modification of silicon materials is a widely recognized approach to enhance the anode performance, but the volume expansion cannot be solved completely when only focusing on the active material but ignoring the overall structural optimization of the anode. In the study, additional hierarchical pores were constructed in the electrodes by in situ partial pyrolysis of the binder sodium carboxymethyl cellulose (CMC) at low temperature. Benefiting from the extra buffer space, the electrodes can accommodate more expansion and enhance the conduction of electrons and ions. In addition, the partially degraded CMC reduced the adsorption energy between the binder and the active material, reducing the stress during the swelling process, which is demonstrated by density functional theory. The as-obtained electrode delivered a high reversible capacity of 1035 mA h g −1 at 1000 mA g −1 , while the capacity retention was 78.7%, and the Coulombic efficiency was stable at 99.3% after 200 cycles. The modification of the electrode structure provides guidance for the construction of high-efficiency anodes.

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“…The maximum Hellmann–Feynman force was 0.03 eV/Å, and the stress was less than 0.05 GPa. The maximum atomic displacement was set to less than 1.0 × 10 –3 Å. − …”

Section: Methodsmentioning

confidence: 99%

In Situ Partial Pyrolysis of Sodium Carboxymethyl Cellulose Constructing Hierarchical Pores in the Silicon Anode for Lithium-Ion Batteries

Chang

Liu

Zha

et al. 2021

ACS Appl. Energy Mater.

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“…Carbon nanomaterials-fullerenes, nanotubes, graphene are used extensively for the purification of pollutants (Azam et al, 2017;Mortazavi et al, 2019). The adsorption properties of single and multiwalled carbon nanotubes make them very useful and efficient for the removal of organic and inorganic contaminants from the air and large volumes of…”

Section: Carbon Nanomaterialsmentioning

confidence: 99%

Nanotechnology for Remediating Current Environmental Problems

-¹,

-²,

-³

et al. 2023

IJFMR

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Nanotechnology can play important role in the field of environmental restoration and science. Environmental pollution has become one of the major problems of developing as well as developed countries at present time. Unchecked exploitation of resources, rapid industrialization, urbanization as well as excessive agricultural activities to meet the demands of the ever increasing population are the major cause for contamination of the land, water and atmosphere at all levels. Increasing pollution is not only resulting in the destruction of biodiversity, but it also causes degradation of human health. Recently, nanotechnology has emerged as an answer to these problems having significant role in environmental monitoring, pollution prevention and remediation methods. Nanotechnology has many advantages to improve present environmental technologies and help to create new technologies in comparison to the conventional one. Present article explores the role of different nanoparticles available for environmental remediation purposes and pollution monitoring.

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“…Density functional theory (DFT) has been used to assess the structural, electronic, and optical features of un-doped and doped CNTs. Pristine, Si-doped and Bdoped SWCNTs have been used in the adsorption of O 2 , CO 2, and CH 3 OH gases, which have shown either physical or chemical adsorption [78].…”

Section: Nanoadsorbentsmentioning

confidence: 99%

The Ecogeographical Impact of Air Pollution in the Azerbaijan Cities: Possible Plant/Synthetic‐Based Nanomaterial Solutions

Mammadova

Rostamnia

2022

Journal of Nanomaterials

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The current paper deals with the major causes of air pollution in the big cities of Azerbaijan. In this context, industrial gas wastes and transport systems are the most important sources of air pollution. Also, relevant factors following the intensity of air pollution have recently been recognized. The motor transport system and its detrimental effects on human health are tightly connected with air pollution. Therefore, the use of ecological and geographical data could be an efficient approach to preventing air pollution in urban regions. Also, the advantage of nanotechnology in removing air contaminants has been introduced as a promising solution. Nanomaterials can serve as nano adsorbents, nanocatalysts, nano filters/membranes, and nanosensors in air pollution remediation. Moreover, the green synthesis of nanomaterials from plant-based origins is promising in this context. Also, nanotechnology is a robust candidate for the production of green and sustainable energy resources. In a nutshell, recommendations on the prevention and alleviation of air pollution, as well as the methods of refining the urban environment and controlling polluting agents are represented.

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Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study

Cited by 52 publications

References 32 publications

In Situ Partial Pyrolysis of Sodium Carboxymethyl Cellulose Constructing Hierarchical Pores in the Silicon Anode for Lithium-Ion Batteries

In Situ Partial Pyrolysis of Sodium Carboxymethyl Cellulose Constructing Hierarchical Pores in the Silicon Anode for Lithium-Ion Batteries

Nanotechnology for Remediating Current Environmental Problems

The Ecogeographical Impact of Air Pollution in the Azerbaijan Cities: Possible Plant/Synthetic‐Based Nanomaterial Solutions

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