Abstract
Various compositions and structural motifs of bimetallic AuM (M = Ni and Ag) nanoalloy particles were investigated systematically in terms of structural, energetic, electronic, and stability properties by using the Density Functional Theory based ab initio approach. This method is used for exploring the properties of nanosized materials at the atomic/nano level. Synergetic effects were found on bimetallic AuNi and AuAg and NO2 adsorbed AuNi structures. The studied bimetallic nanoparticles/clusters may be superior to their monometallic ones and that it may be possible to tune the bimetallic nanoparticles/clusters to obtain better performance. Results indicate that the AuNi clusters support the dissociation of NO2 as NO + O, which provides a possible dissociation mechanism for the NO2 conversion into harmless substances. This may be important for reducing environmental pollution. Furthermore, the STM calculations were made for a comparison of future STM and AFM experiments.
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