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Abstract The DFT wB97XD/6-31G* method was used to calculate Si-doped single-walled carbon nanotubes of various diameters, SiC 119 (NT-1) and SiC 83 (NT-2). The oxygen adsorption on the silicon atom… Click to show full abstract
Abstract The DFT wB97XD/6-31G* method was used to calculate Si-doped single-walled carbon nanotubes of various diameters, SiC 119 (NT-1) and SiC 83 (NT-2). The oxygen adsorption on the silicon atom and the oxygen reduction reaction by attaching a proton with further reduction at the cathode were studied as a part of a two- and four-electron mechanism of the oxygen reduction reaction. The diagrams of free energy in an acidic and alkaline medium were constructed.
Keywords:
doped single;
oxygen reduction;
carbon nanotubes;
single walled;
reduction;
walled carbon
Journal Title: Russian Journal of General Chemistry
Year Published: 2020
Link to full text (if available)
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Journal Title: Russian Journal of General Chemistry
Year Published: 2020
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!