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This study attempts to better understand through DFT calculations the NH3 formation mechanism associated with the reaction energy and barrier height. The formation of NH3 can be completed by (1) heterogeneous nitrogen migration; (2) NH2 desorption; and (3) homogeneous H-abstraction. Several transition structures have been characterized and we can conclude from energy analysis of these species that...
The C(N)-NO reactions with isolated and contiguous active sites leading to the release of N2 are determined by density functional theory (DFT) calculations. Possible transition states and intermediates involved in these reactions are characterized because these influence the directed conversion of C(N) to N2. The thermodynamic results encompassing these processes are obtained, and they are used as...
The method of high temperature thermal diffusion was successfully applied for doping Si impurities into cubic boron nitride (cBN) crystals. X-ray photoelectron spectra (XPS) and the current–voltage (I–V) characteristics at different temperatures were respectively used for analyzing the chemical states and the activation energy of Si impurity in cBN. According to the XPS results, Si impurities mainly...
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