منابع مشابه
CO oxidation on h-BN supported Au atom.
The mechanism of CO oxidation by O(2) on Au atoms supported on the pristine and defected hexagonal boron nitride (h-BN) surface has been studied theoretically using density functional theory. It is found that O(2) binds stronger than CO on an Au atom supported on the defect free h-BN surface and h-BN surface with nitrogen vacancy (V(N)@h-BN), but weaker than CO on a free Au atom or Au trapped b...
متن کاملCO oxidation mechanism on CeO(2)-supported Au nanoparticles.
Density functional theory was used to study the CO oxidation catalytic activity of CeO(2)-supported Au nanoparticles (NPs). Experimental observations on CeO(2) show that the surface of CeO(2) is enriched with oxygen vacancies. We compare CO oxidation by a Au(13) NP supported on stoichiometric CeO(2) (Au(13)@CeO(2)-STO) and partially reduced CeO(2) with three vacancies (Au(13)@CeO(2)-3VAC). The ...
متن کاملA Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation
The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations, quantum Born-Oppenheim molecular dynamic simulations (BOMD) and micro-kinetic analysis. We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal (E-R) reaction, where O2 molecule is act...
متن کاملGraphyne-supported single Fe atom catalysts for CO oxidation.
Single atom catalysts (SACs) are highly desirable for the effort to maximize the efficiency of metal atom use. However, the synthesis of SACs is a major challenge that largely depends on finding an appropriate supporting substrate to achieve a well-defined and highly dispersed single atom. This work demonstrates that, based on the density functional theory (DFT) calculation, graphyne is a good ...
متن کاملSelective CO Oxidation over Au Supported On Mixed Oxides: Effect of Preparation on Activity and Selectivity
Au/CeLaOx mixed oxide catalysts containing 0.5 to 1.0 wt% Au were prepared via coprecipitation with HAuCl4, the appropriate nitrate precursors, and either urea or Na2CO3 as the precipitant. BET surface area measurements for the Au/CeLaOx catalysts varied in the range of 16-107 m/g depending on the precipitant, aging time, and calcination conditions. The catalysts were tested for the selective o...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2013
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4774216