Theoretical Study of Gas-Sensitive Properties of O+Pd13 Clusters

Abstract

The availability of sensitive and effective materials for the detection and separation of mixed gases is essential for the development of molecular gas-sensitive elements. In this study, the structural stability of five colorless and odorless gase molecules (H2, O2, N2, NO, and CO) adsorbed on O+Pd13, an oxygen-loaded cluster, was investigated through determinations of their electronic structure and kinetic stability. The results demonstrate that the changes which occur in the large surface-to-body ratio and porous microstructure of the O+Pd13 cluster upon adsorption of the small gas molecules make it a suitable candidate for use as a nano-gas-sensitive material.

Keywords: Pd cluster, high-sensitivity gas sensors, first-principles theory, DFT