Formation of nitric oxide dimers on MgO-supported gold particles
作者： Silvia A. Fuente , Leandro F. Fortunato , Nicolás Domancich , Norberto J. Castellani , Ricardo M. Ferullo
DOI: 10.1016/J.SUSC.2012.08.003
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摘要: Abstract We present density functional theory (DFT) calculations on the formation of nitric oxide dimers (N 2 O ) Au atoms, and trimers adsorbed regular 2 − sites neutral oxygen vacancies (F s sites) MgO(100) surface. The study N species is great interest since it has been detected in NO reduction reaction as an intermediate towards O. found that coupling a molecule with previously one Au/MgO energetically favorable 1 3 , but unfavorable . stability direct relation amount charge taken from support. Furthermore, N―O bonds can be activated result attraction between negatively charged dimer ionic In fact, for anchored F site barrierless occurs third molecule, forming
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