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The atomic structure, thermodynamic stability and electronic structure of a series of zirconia nanoparticles in the range of 0.9 and 2 nm in size have been investigated by means of the density functional theory (DFT)-based calculations. We show that the calculated formation energies scale linearly with the size of the nanoparticles. The calculated formation energies of neutral oxygen vacancies are...
Carbon deposits originated from side organic reactions are known to strongly affect the performance of metal catalysts. Quite unexpectedly, the C atoms have been recently found to act favorably and to lead to the enhancement of the catalyst performance. In the present work we employ a density-functional method to uncover atomistic mechanisms of the very first step of modifying Pd nanoparticles by...
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