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Journal ArticleDOI

Construction of Active Site in a Sintered Copper-Ceria Nanorod Catalyst.

TLDR
Based on a comprehensive structural characterization and mechanistic study, the copper atoms with unsaturated coordination in the form of Cu1O3 were identified to be the sole active site, at which both CO and O2 molecules were activated, thus inducing remarkable CO oxidation activity with a very low copper loading.
Abstract
The construction of stable active site in nanocatalysts is of great importance but is a challenge in heterogeneous catalysis. Unexpectedly, coordination-unsaturated and atomically dispersed copper species were constructed and stabilized in a sintered copper-ceria catalyst through air-calcination at 800 °C. This sintered copper-ceria catalyst showed a very high activity for CO oxidation with a CO consumption rate of 6100 μmolCO·gCu-1·s-1 at 120 °C, which was at least 20 times that of other reported copper catalysts. Additionally, the excellent long-term stability was unbroken under the harsh cycled reaction conditions. Based on a comprehensive structural characterization and mechanistic study, the copper atoms with unsaturated coordination in the form of Cu1O3 were identified to be the sole active site, at which both CO and O2 molecules were activated, thus inducing remarkable CO oxidation activity with a very low copper loading (1 wt %).

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Single-Atom Catalysts Based on the Metal-Oxide Interaction.

TL;DR: In this review, oxide supported single-atom catalysts are discussed about their synthetic procedures, characterizations, and reaction mechanism in thermocatalysis, such as water-gas shift reaction, selective oxidation/hydrogenation, and coupling reactions.
Journal ArticleDOI

Interface dynamics of Pd–CeO2 single-atom catalysts during CO oxidation

TL;DR: In this paper, the Pd/CeO2 single-atom catalysts were compared in low-temperature CO oxidation and display drastically different structural dynamics under the reaction conditions, showing that the oxidized Pd atoms in the impregnated catalyst were prone to reduction and sintering during CO oxidation whereas they remained intact on the surface of Pd-doped CeO2 derived by flame spray pyrolysis.
Journal ArticleDOI

Elucidation of the Active Sites in Single-Atom Pd1/CeO2 Catalysts for Low-Temperature CO Oxidation

TL;DR: In this article, the active sites for supported precious metals with atomic dispersion are investigated in the context of catalysis due to their potentials in achieving maximum atom efficiency and unique reactivities.
Journal ArticleDOI

Thermally Stable Single-Atom Heterogeneous Catalysts

TL;DR: Several important preparation approaches for thermally stable single-atom catalysts are described in this paper, and the catalytic performances of these SACs are reviewed, including their activity and stability.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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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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Projector augmented-wave method

TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI

From ultrasoft pseudopotentials to the projector augmented-wave method

TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI

Ab initio molecular dynamics for liquid metals.

TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
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