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- W1995621945 abstract "Effective cleavage of the N−H and O−H bonds at “metal-free” centers has attracted considerable attention due to the fundamental and industrial importance. In this paper, we show by density functional theory calculations that the pure silicon carbide nanotube (SiCNT) can effectively cleave the N−H bond of ammonia and the O−H bond of H−OX (X = H, CH3, and C2H5). Both the N−H and O−H bond cleavage undergoes two evolution steps: (i) molecular chemisorption of NH3 or H−OX followed by (ii) the activated N−H bond of NH3 or O−H cleavage of H−OX. For the N−H bond cleavage of ammonia, the adsorption energy (−1.199 eV) and the subsequent H-transfer barrier (0.842 eV) from the Si atom to the neighboring C atom indicate a zero total N−H splitting barrier by the Si+−C− center of SiCNT. Similarly, the SiCNT can also split the O−H bonds of H−OX with a considerably larger exothermicity (ca. −1.800 eV) than that of the N−H bond cleavage (−1.370 eV). Subsequently, the resulting NH2 or OX groups and H atom can be converted to useful organic compounds with the presence of CO, which leads to the recovery of pure SiCNT. Our work demonstrated for the first time that the pure SiCNT is very promising in metal-free cleavage and conversion of the N−H or O−H bonds, which would greatly increase the potential application of SiCNTs." @default.
- W1995621945 created "2016-06-24" @default.
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- W1995621945 date "2009-08-28" @default.
- W1995621945 modified "2023-09-27" @default.
- W1995621945 title "Theoretical Prediction of the N−H and O−H Bonds Cleavage Catalyzed by the Single-Walled Silicon Carbide Nanotube" @default.
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- W1995621945 doi "https://doi.org/10.1021/jp9033084" @default.
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