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Journal ArticleDOI

Photochemical route for synthesizing atomically dispersed palladium catalysts

TLDR
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%.
Abstract
Atomically dispersed noble metal catalysts often exhibit high catalytic performances, but the metal loading density must be kept low (usually below 0.5%) to avoid the formation of metal nanoparticles through sintering. We report a photochemical strategy to fabricate a stable atomically dispersed palladium-titanium oxide catalyst (Pd1/TiO2) on ethylene glycolate (EG)-stabilized ultrathin TiO2 nanosheets containing Pd up to 1.5%. The Pd1/TiO2 catalyst exhibited high catalytic activity in hydrogenation of C=C bonds, exceeding that of surface Pd atoms on commercial Pd catalysts by a factor of 9. No decay in the activity was observed for 20 cycles. More important, the Pd1/TiO2-EG system could activate H2 in a heterolytic pathway, leading to a catalytic enhancement in hydrogenation of aldehydes by a factor of more than 55.

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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.
Journal ArticleDOI

Heterogeneous single-atom catalysis

TL;DR: A review of single-atom catalysts can be found in this paper, where the authors discuss the utility of SACs in a broad scope of industrially important reactions and highlight the advantages these catalysts have over those presently used.
Journal ArticleDOI

A review on g-C3N4-based photocatalysts

TL;DR: In this paper, the fundamental mechanism of heterogeneous photocatalysis, advantages, challenges and the design considerations of g-C3N4-based photocatalysts are summarized, including their crystal structural, surface phisicochemical, stability, optical, adsorption, electrochemical, photoelectrochemical and electronic properties.
Journal ArticleDOI

Isolated Single Iron Atoms Anchored on N-Doped Porous Carbon as an Efficient Electrocatalyst for the Oxygen Reduction Reaction

TL;DR: Experiments demonstrated that maintaining the Fe as isolated atoms and incorporating nitrogen was essential to deliver the high performance, and the high reactivity to the high efficiency of the single Fe atoms in transporting electrons to the adsorbed OH species.
Journal ArticleDOI

Multifunctional metal–organic framework catalysts: synergistic catalysis and tandem reactions

TL;DR: In this review, the applications of MOFs with multiple active sites in synergistic organic catalysis, photocatalysis and tandem reactions are discussed and proposed mechanisms are presented in detail.
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.
Journal ArticleDOI

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.
Journal ArticleDOI

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.
Book

CRC Handbook of Chemistry and Physics

TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
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