The adsorption and decomposition of N2O on the InN （0001） surface have been explored employing density functional theory method. To study the most favorable N2O adsorption model, ten typical adsorption cases （four ...The adsorption and decomposition of N2O on the InN （0001） surface have been explored employing density functional theory method. To study the most favorable N2O adsorption model, ten typical adsorption cases （four for the parallel style and six for the vertical style） were proposed. The calculated results indicate that the parallel models are energetically preferred over the vertical models. The parallelly adsorbed N2O prefers to be dissociated on the surface, the dissociated O atom is combined at the fcc site, and the N-N piece is desorbed from the surface and forms N2 molecules. The comparison of the density of states of InN （0001） surface before and after N2O adsorption is analyzed in detail. Through the searching for transition state of decomposition reaction, a very low energy barrier of 45.0 KJ/mol is derived.展开更多
基金Supported by the National Natural Science Foundation of China (No. 21073034)the State Key Laboratory of Structural Chemistry (No. 20090060)
文摘The adsorption and decomposition of N2O on the InN （0001） surface have been explored employing density functional theory method. To study the most favorable N2O adsorption model, ten typical adsorption cases （four for the parallel style and six for the vertical style） were proposed. The calculated results indicate that the parallel models are energetically preferred over the vertical models. The parallelly adsorbed N2O prefers to be dissociated on the surface, the dissociated O atom is combined at the fcc site, and the N-N piece is desorbed from the surface and forms N2 molecules. The comparison of the density of states of InN （0001） surface before and after N2O adsorption is analyzed in detail. Through the searching for transition state of decomposition reaction, a very low energy barrier of 45.0 KJ/mol is derived.
