First principles study of oxygen adsorption on Se-modified Ru nanoparticles
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چکیده
منابع مشابه
Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations.
Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, ...
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The interaction and mechanism for CO oxidation on a Ru-modified CeO2 surface have been investigated by using periodic density functional theory calculations corrected with the on-site Coulomb interaction via a Hubbard term (DFT + U). Our calculations showed that (i) the Ru dopant facilitates oxygen vacancy formation, while the Ru adatoms may suppress oxygen vacancy formation. (ii) Physisorbed C...
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Chemical properties of epitaxially grown bimetallic layers may deviate substantially from the behavior of their constituents. Strain in conjunction with electronic effects due to the nearby interface represent the dominant contribution to this modification. One of the simplest surface processes to characterize reactivity of these substrates is the dissociative adsorption of an incoming homo-nuc...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2012
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/24/34/345303