First-Principles Calculations of Gas-Sensing Properties of Pd Clusters Decorated AlNNTs to Dissolved Gases in Transformer Oil

The potential decoration structures of Pd atom, Pd<sub>2</sub> cluster and Pd<sub>3</sub> cluster on the AlN nanotubes (AlNNTs) surface were initially studied. As the structure of Pd<sub>2</sub> decoration on AlNNTs is similar to that of two single Pd atom decoration, only Pd-AlNNTs and Pd<sub>3</sub>-AlNNTs were further analyzed. It is found that Pd atom and Pd<sub>3</sub> cluster preferred to adsorb on the surface surrounding N atom. Pd atom and Pd<sub>3</sub> cluster reduced the energy band gap, and increases the electrical conductivity of AlNNTs, especially Pd<sub>3</sub> decoration. The adsorption behavior, charge transfer, densities of states, projected densities of states, and molecular orbital analysis of AlNNTs towards four oil-dissolved gases, including H<sub>2</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>, were analyzed. These analyses indicated that Pd-AlNNTs and Pd<sub>3</sub>-AlNNTs showed strong interaction to four gas molecules. Pd-AlNNTs and Pd<sub>3</sub>-AlNNTs acted as the electron donators by transmitting electrons to the gas molecules during the interaction. According to the analysis of gas-sensing response, gas molecules adsorption on Pd-AlNNTs and Pd<sub>3</sub>-AlNNTs decreases the conductivity of the whole adsorption system.

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