Si-embedded boron-nitride nanotubes as an efficient and metal-free catalyst for NO oxidation

Metal‐Free Reduction of NO over a Fullerene‐like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations

“…Geometry optimizations and the corresponding frequency calculations were performed at the M06‐2X/6‐31++G** level. Our pervious experiences revealed that M06‐2X density functional is able to provide satisfactory results for weakly‐bonded complexes, particularly when is used with the medium size basis sets, like 6–31++G**. All transition states (TS) structures were characterized by intrinsic reaction coordinate (IRC) calculations.…”

Electrochemical reduction of NO catalyzed by boron-doped C60 fullerene: a first-principles study

“…4,5 Several effective ways for eliminating NO molecules from waste gases have been presented to achieve this goal. [6][7][8][9][10] Recent studies, for example, have demonstrated that in the presence of visible light radiation, NO molecules may be readily oxidized over chemically doped TiO 2 (ref. 9) and SnO 2 (ref.…”

Computational Screening of Single Non-Noble Transition-Metal Atoms Confined Inside Boron Nitride Nanotubes for CO Oxidation

“…For example, Esrafili and Saeidi investigated the catalytic oxidation of NO and CO gases on Si-doped BNNTs by first-principles calculations and found that the doped BNNTs can be considered as promising candidates. 41,42 The catalytic mechanisms of CO oxidation by Pt−BNNT (5,5) and Pd−BNNT (5,5), both with B and N vacancies on the exterior surface of BNNTs, were also studied, and the results indicate their good catalytic performance. 43,44 All of these studies lead us to the conclusion that BNNTs with defects may be good candidates for developing new catalysts via metal atom doping.…”

“…In addition to CNTs, boron nitride nanotubes (BNNTs) have attracted extensive research interest in recent years. , They have well-defined hollow interiors and possess many properties superior to those of CNTs such as unusual mechanical and thermal conductivity. , Besides, one can create both B and N vacancies in BNNTs, which provide additional freedoms for developing new catalysts via metal atom doping. For example, Esrafili and Saeidi investigated the catalytic oxidation of NO and CO gases on Si-doped BNNTs by first-principles calculations and found that the doped BNNTs can be considered as promising candidates. , The catalytic mechanisms of CO oxidation by Pt–BNNT­(5,5) and Pd–BNNT­(5,5), both with B and N vacancies on the exterior surface of BNNTs, were also studied, and the results indicate their good catalytic performance. , All of these studies lead us to the conclusion that BNNTs with defects may be good candidates for developing new catalysts via metal atom doping.…”