منابع مشابه
Graphyne-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 کاملCO 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 کاملIn situ tracing of atom migration in Pt/NiPt hollow spheres during catalysis of CO oxidation.
NiPt hollow spheres decorated by Pt nanoparticles were synthesized by a facile wet chemical route through galvanic replacement. In situ STEM imaging and 3D reconstruction were performed to evidence the migration of Pt atoms during catalysis of CO oxidation, providing a practical insight into the structural stability of bimetallic catalysts.
متن کاملActivation of Au/TiO2 catalyst for CO oxidation.
Changes in a Au/TiO(2) catalyst during the activation process from an as-prepared state, consisting of supported AuO(x)(OH)(4-2x)(-) species, were monitored with X-ray absorption spectroscopy and FTIR spectroscopy, complemented with XPS, microcalorimetry, and TEM characterization. When the catalyst was activated with H(2) pulses at 298 K, there was an induction period when little changes were d...
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...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5044579