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Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study
Author(s) -
Nurazar Roghaye,
Fallah Ebrahimi Zahra,
Esrafili Mehdi D.,
Vessally Esmail
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24870
Subject(s) - dehydrogenation , hydrogen peroxide , decomposition , catalysis , adsorption , density functional theory , chemistry , hydrogen , inorganic chemistry , materials science , computational chemistry , organic chemistry
In this study, by carrying out detailed density functional theory calculations, we investigate the adsorption and stepwise decomposition of hydrogen peroxide (H 2 O 2 ) over (6,0) and (7,0) zigzag silicon carbide nanotubes (SiCNTs). The results indicate that the H 2 O 2 can be adsorbed on the exterior surface of the SiCNTs with noticeable adsorption energies and charge transfers. To gain insight into the catalytic activity of the surface, the interaction between the H 2 O 2 and SiCNT is analyzed by detailed electronic analysis such as adsorption energy, charge density difference and activation barrier. The decomposition of H 2 O 2 into O 2 and H 2 species can be viewed as the kinetically preferred reaction pathway for dehydrogenation of hydrogen peroxide over SiCNTs. There is also a curvature effect on the dehydrogenation kinetics of hydrogen peroxide, that small diameter SiCNTs with large curvature would be beneficial for decomposition of H 2 O 2 . © 2015 Wiley Periodicals, Inc.