A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages

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Esrafili MEHDI; Saeidi Nasibeh; Nurazar Roghaye

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Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2018 | Volume:37 | Issue:3 Page(s): 109-118

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Information Journal Paper

Title

A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages

Author(s)

Esrafili MEHDI | Saeidi Nasibeh | Nurazar Roghaye | Issue Writer Certificate

Keywords

NO reductionQ1

Activation energyQ1

DopingQ1

Boron-nitride nanocageQ1

Density functional theoryQ1

Abstract

Today, air pollution is one of the important environmental problems in most developing countries. In this paper, using Density functional theory calculations, the mechanism of NO reduction is investigated over B12N12 and B11N12C nanocages. The proposed pathway for this reaction is as 2NO → N2O + Oads and Oads + N2O → N2 + O2. The results indicate that C-Doping increases the surface reactivity of B12N12 nanocage. The activation energies and calculated thermodynamic parameters show that the B11N12C nanocage has a better catalytic activity than B12N12, which could be due to the presence of doped carbon atom in this structure.

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APA: Copy

Esrafili, MEHDI, Saeidi, Nasibeh, & Nurazar, Roghaye. (2018). A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 37(3 ), 109-118. SID. https://sid.ir/paper/26279/en

Vancouver: Copy

Esrafili MEHDI, Saeidi Nasibeh, Nurazar Roghaye. A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2018;37(3 ):109-118. Available from: https://sid.ir/paper/26279/en

IEEE: Copy

MEHDI Esrafili, Nasibeh Saeidi, and Roghaye Nurazar, “A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 37, no. 3 , pp. 109–118, 2018, [Online]. Available: https://sid.ir/paper/26279/en

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