First principles study of oxygen adsorption on Se-modified Ru nanoparticles

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, ...

a study on construction of iranian life tables: the case study of modified brass logit system

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First-Principles Study of CO Adsorption and Oxidation on Ru-Doped CeO2(111) Surface

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...

Oxygen adsorption on Pt/Ru(0001) layers.

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...

First-principles study of adsorption of methanethiol on Co(0001)