scholarly journals Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study

2020 ◽  
Vol 21 (15) ◽  
pp. 5211 ◽  
Author(s):  
Aref Aasi ◽  
Sadegh Aghaei ◽  
Matthew Moore ◽  
Balaji Panchapakesan
Keyword(s):  
Carbon Nanotubes ◽  
Shelf Life ◽  
Density Functional ◽  
Single Wall Carbon Nanotubes ◽  
Personal Protection Equipment ◽  
Virus Removal ◽  
Single Wall Carbon ◽  
Proper Actions ◽  
Strong Adsorption ◽  
The Density Functional Theory

As SARS-CoV-2 is spreading rapidly around the globe, adopting proper actions for confronting and protecting against this virus is an essential and unmet task. Reactive oxygen species (ROS) promoting molecules such as peroxides are detrimental to many viruses, including coronaviruses. In this paper, metal decorated single-wall carbon nanotubes (SWCNTs) were evaluated for hydrogen peroxide (H2O2) adsorption for potential use for designing viral inactivation surfaces. We employed first-principles methods based on the density functional theory (DFT) to investigate the capture of an individual H2O2 molecule on pristine and metal (Pt, Pd, Ni, Cu, Rh, or Ru) decorated SWCNTs. Although the single H2O2 molecule is weakly physisorbed on pristine SWCNT, a significant improvement on its adsorption energy was found by utilizing metal functionalized SWCNT as the adsorbent. It was revealed that Rh-SWCNT and Ru-SWCNT systems demonstrate outstanding performance for H2O2 adsorption. Furthermore, we discovered through calculations that Pt- and Cu-decorated SWNCT-H2O2 systems show high potential for filters for virus removal and inactivation with a very long shelf-life (2.2 × 1012 and 1.9 × 108 years, respectively). The strong adsorption of metal decorated SWCNTs and the long shelf-life of these nanomaterials suggest they are exceptional candidates for designing personal protection equipment against viruses.

Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study

2005 ◽  
Vol 122 (21) ◽  
pp. 214710 ◽  
Author(s):  
Mirko Simeoni ◽  
Cinzia De Luca ◽  
Silvia Picozzi ◽  
Sandro Santucci ◽  
Bernard Delley
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Functional Study ◽  
Single Wall Carbon Nanotubes ◽  
Density Functional Study ◽  
Single Wall Carbon

Density functional study of the metallization of a linear carbon chain inside single wall carbon nanotubes

Carbon ◽  
2010 ◽  
Vol 48 (14) ◽  
pp. 4057-4062 ◽  
Author(s):  
A. Tapia ◽  
L. Aguilera ◽  
C. Cab ◽  
R.A. Medina-Esquivel ◽  
R. de Coss ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Carbon Chain ◽  
Functional Study ◽  
Single Wall Carbon Nanotubes ◽  
Density Functional Study ◽  
Single Wall Carbon ◽  
Linear Carbon Chain

scholarly journals Single wall carbon nanotubes growth over cobalt-iron mesoporous MCM-41 bimetallic catalyst under methane chemical vapor deposition, an experimental and DFT evaluation

2020 ◽  
Vol 25 (2) ◽  
pp. 227-246
Author(s):  
Frank Ramírez-Rodríguez ◽  
Betty López
Keyword(s):  
Activation Energy ◽  
Carbon Nanotubes ◽  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Photon Absorption ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Mcm 41

Cobalt and iron MCM-41 catalysts were synthesized through an in-situ incorporation process starting from commercial iron and cobalt nitrates. The incorporation was confirmed by diffuse reflectance UV spectroscopy (DRS-UV) inspecting the cobalt and iron silicate-like photon absorption features and comparing with pure MCM-41-Co and MCM-41-Fe catalysts. Additionally it was found that the incorporation of cobalt and iron does not compromise the mesoporous structure of MCM-41 as confirmed by N2 adsorption isotherms. All catalysts showed high surface areas (∼1100 m2g−1). Catalysts performance was conducted in a simple methane chemical vapor deposition (CVD) set up at 800 °C to produce single wall carbon nanotubes (SWCNT) under a constant flow of methane for 30 min. CVD products were characterized by thermogravimetric analysis (TGA) and Raman spectroscopy, finding that the iron content in the catalysts favors the selectivity and yield of graphitic-like structures, and confirming the presence of SWCNT by the appearance of a characteristic radial breathing mode (RBM) signals. These results were supported by Density Functional Theory (DFT) simulations of the methane dissociation (CH4 +TM → H3C –TMH) over Con (n = 1–5) and ComFe (m = 1–4), finding a different activation energy trend where ComFe (m = 1–4) clusters have the lower activation energy. The DFT study also revealed a charge difference (δC − δTM) higher in the case of dissociation over ComFe (m = 1–4) which may lead to an electrostatic stabilization of the transition metal, diminishing the activation energy of those clusters and leading to a faster carbon uptake.

Simulation for Hydrogen Absorption on Single Wall Carbon Nanotubes Using the First Principle

2012 ◽  
Vol 472-475 ◽  
pp. 1787-1791
Author(s):  
A Qing Chen ◽  
Qing Yi Shao ◽  
Li Wang
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
Storage Capacity ◽  
Single Wall Carbon Nanotubes ◽  
First Principle ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Single Wall Carbon

The hydrogen storage on single wall carbon is studied by using the first principle based on density functional theory (DFT). It concludes that the adsorption of hydrogen on the bare distorted single carbon nanotubes (SWNTs) can be enhanced dramatically when the single wall carbon nanotubes are rotated along the tubs axis. On the other hand, it suggests that the hydrogen storage capacity of SWNTs depend on the deformation angles.

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