Based on density functional calculations, the mechanism and the energetic course of the chemical vapor deposition （CVD） reaction of TiCl4 with NH3 were studied at the level of B3LYP with 6-311g（d） basis set. Furthermore, the polymerization processes of dimerization, trimerization and tetramerization were investigated. The calculation results indicate that the formation of polymers is favored at the elimination reaction. On the basis of the calculated energetics, a possible mechanism of the reduction reaction has been proposed.
The adsorption and decomposition of NO on the stoichiometric rutile-supported Cu surfaces have been studied by means of density functional calculations with an embedded cluster model. The calculation results indicate that NO is favorably adsorbed as O-down and could easily attach another NO molecule to form N2O intermediate or directly be dissociated into N2 and O2. On the basis of the calculated energetics, possible mechanism of NO decomposition reaction has been proposed.
TAN, Kai LIN, Meng-Hai WANG, Nan-Qin ZHANG, Qian-Er
