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Catalytically active Au-O(OH)x- species stabilized by alkali ions on zeolites and mesoporous oxides

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TLDR
The addition of alkali ions (sodium or potassium) to gold on KLTL-zeolite and mesoporous MCM-41 silica stabilizes mononuclear gold in Au-O(OH)x-(Na or K) ensembles and paves the way for using earth-abundant supports to disperse and stabilize precious metal atoms with alkali additives for the WGS and potentially other fuel-processing reactions.
Abstract
We report that the addition of alkali ions (sodium or potassium) to gold on KLTL-zeolite and mesoporous MCM-41 silica stabilizes mononuclear gold in Au-O(OH)x-(Na or K) ensembles. This single-site gold species is active for the low-temperature (<200°C) water-gas shift (WGS) reaction. Unexpectedly, gold is thus similar to platinum in creating -O linkages with more than eight alkali ions and establishing an active site on various supports. The intrinsic activity of the single-site gold species is the same on irreducible supports as on reducible ceria, iron oxide, and titania supports, apparently all sharing a common, similarly structured gold active site. This finding paves the way for using earth-abundant supports to disperse and stabilize precious metal atoms with alkali additives for the WGS and potentially other fuel-processing reactions.

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Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles.

TL;DR: This Review will compare the results obtained from different systems and try to give a picture on how different types of metal species work in different reactions and give perspectives on the future directions toward better understanding of the catalytic behavior of different metal entities in a unifying manner.
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Heterogeneous single-atom catalysis

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Platinum single-atom and cluster catalysis of the hydrogen evolution reaction

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Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction

TL;DR: In this paper, the atomically dispersed nickel on nitrogenated graphene was identified as an efficient and durable electrocatalyst for CO2 reduction based on operando X-ray absorption and photo-electron spectroscopy measurements, and the monovalent Ni(i) atomic center with a d9 electronic configuration is identified as the catalytically active site.
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Photochemical route for synthesizing atomically dispersed palladium catalysts

TL;DR: A photochemical strategy to fabricate a stable atomically dispersed palladium–titanium oxide catalyst (Pd1/TiO2) on ethylene glycolate–stabilized ultrathin TiO2 nanosheets containing Pd up to 1.5%.
References
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Accurate and simple analytic representation of the electron-gas correlation energy

TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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A unified formulation of the constant temperature molecular dynamics methods

TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
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A fast and robust algorithm for Bader decomposition of charge density

TL;DR: In this article, an algorithm for decomposition of electronic charge density into atomic contributions is presented. But instead of explicitly finding and representing the dividing surfaces, which is a challenging task, the algorithm assigns each point on a regular (x,y,z) grid to one of the regions by following a steepest ascent path on the grid.
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Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts

TL;DR: It is reported here that for the class of nanostructured gold– or platinum–cerium oxide catalysts, which are active for the water-gas shift reaction, metal nanoparticles do not participate in the reaction.
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