Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO2 conversion: A DFT study

Sustainable Materials and Technologies ◽

10.1016/j.susmat.2020.e00224 ◽

2020 ◽

Vol 26 ◽

pp. e00224

Author(s):

Sun Hee Yoon ◽

Hyunwoong Park ◽

Nimir O. Elbashir ◽

Dong Suk Han

Keyword(s):

Carbon Nanotube ◽

Wall Thickness ◽

Dft Study ◽

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Enhancing the reactivity of carbon-nanotube for carbon monoxide detection by mono- and co-doping of boron and nitrogen heteroatoms: A DFT and TD-DFT study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2021.110230 ◽

2021 ◽

pp. 110230

Author(s):

Mahdi Abbasi ◽

Ebrahim Nemati-Kande

Keyword(s):

Carbon Monoxide ◽

Carbon Nanotube ◽

Dft Study ◽

Co Doping ◽

Td Dft ◽

Carbon Monoxide Detection

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DFT study of NH3(H2O)n=0,1,2,3 complex adsorption on the (8,0) single-walled carbon nanotube

Computational Materials Science ◽

10.1016/j.commatsci.2010.02.035 ◽

2010 ◽

Vol 48 (3) ◽

pp. 655-657 ◽

Author(s):

Bahram B. Shirvani ◽

Javad Beheshtian ◽

Gholamabbas Parsafar ◽

Nasser L. Hadipour

Keyword(s):

Carbon Nanotube ◽

Dft Study ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Complex Adsorption

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DFT study of cyanide oxidation on surface of Ge-embedded carbon nanotube

Chemical Physics Letters ◽

10.1016/j.cplett.2018.01.056 ◽

2018 ◽

Vol 695 ◽

pp. 44-50 ◽

Author(s):

Wei Gao ◽

Seyyed Milad Abrishamifar ◽

Gholamreza Ebrahimzadeh Rajaei ◽

Razieh Razavi ◽

Meysam Najafi

Keyword(s):

Carbon Nanotube ◽

Dft Study ◽

Cyanide Oxidation

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A Mechanistic periodic DFT study on the dissociation of tetrachlorodibenzofuran (TCDF) by M-doped carbon nanotube catalysts (M= Al, Fe, Mn)

Applied Surface Science ◽

10.1016/j.apsusc.2021.152217 ◽

2021 ◽

pp. 152217

Author(s):

R. Behjatmanesh-Ardakani ◽

P. Nazari

Keyword(s):

Carbon Nanotube ◽

Dft Study ◽

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Theorical investigation of adsorption mechanism of doxorubicin anticancer drug on the pristine and functionalized single-walled carbon nanotube surface as a drug delivery vehicle: A DFT study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114890 ◽

2021 ◽

Vol 322 ◽

pp. 114890

Author(s):

Sina Karimzadeh ◽

Babak Safaei ◽

Tien-Chien Jen

Keyword(s):

Drug Delivery ◽

Carbon Nanotube ◽

Anticancer Drug ◽

Adsorption Mechanism ◽

Dft Study ◽

Delivery Vehicle ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Drug Delivery Vehicle

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DFT study on adsorption of formaldehyde on pure, Pd-doped, Si-doped single-walled carbon nanotube

Applied Surface Science ◽

10.1016/j.apsusc.2020.146595 ◽

2020 ◽

Vol 525 ◽

pp. 146595

Author(s):

Xi Zhou ◽

Cuihua Zhao ◽

Cuiting Chen ◽

Jianhua Chen ◽

Yuqiong Li

Keyword(s):

Carbon Nanotube ◽

Dft Study ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

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Pd-doped single-walled carbon nanotube as a nanobiosensor for histidine amino acid, a DFT study

RSC Advances ◽

10.1039/c5ra00834d ◽

2015 ◽

Vol 5 (39) ◽

pp. 31172-31178 ◽

Author(s):

Mehdi Yoosefian ◽

Nazanin Etminan

Keyword(s):

Carbon Nanotube ◽

Dft Calculations ◽

Dft Study ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Amino Acid Detection

Using DFT calculations, we investigate Pd-doped single walled carbon nanotube (Pd/SWCNT) as a bionanosensor platform for histidine amino acid detection.

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Zirconia-modified copper catalyst for CO2 conversion to methanol from DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2020.146900 ◽

2020 ◽

Vol 528 ◽

pp. 146900

Author(s):

Lingna Liu ◽

Xuanyue Su ◽

Hui Zhang ◽

Nengjian Gao ◽

Fan Xue ◽

...

Keyword(s):

Copper Catalyst ◽

Dft Study ◽

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A DFT study of interaction of hydrogen molecules and (5,5) carbon nanotube with bioinspired functionalization

Journal of Theoretical and Applied Physics ◽

10.1186/2251-7235-7-56 ◽

2013 ◽

Vol 7 (1) ◽

pp. 56 ◽

Author(s):

Md Khan ◽

Mohd Khan

Keyword(s):

Carbon Nanotube ◽

Dft Study ◽

Hydrogen Molecules

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Double-walled carbon nanotube deformation by interacting with a nickel surface: A DFT study

Computational Materials Science ◽

10.1016/j.commatsci.2019.109457 ◽

2020 ◽

Vol 174 ◽

pp. 109457

Author(s):

Andres Felipe Usuga ◽

Julian D. Correa ◽

Jaime Gallego ◽

Juan F. Espinal

Keyword(s):

Carbon Nanotube ◽

Dft Study ◽

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