scholarly journals Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN

2016 ◽  
Vol 18 (46) ◽  
pp. 31966-31972 ◽  
Author(s):  
Tobias Schmidt ◽  
Rodrigo Q. Albuquerque ◽  
Rhett Kempe ◽  
Stephan Kümmel
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Pd Nanoparticles ◽  
Metal Nanoparticle ◽  
Catalytically Active ◽  
Supported Metal

A supporting matrix of SiCN does not significantly change the electronic properties of catalytically active Pd nanoparticles.

scholarly journals Supports and modified nano-particles for designing model catalysts

2016 ◽  
Vol 188 ◽  
pp. 309-321 ◽  
Author(s):  
C. P. O'Brien ◽  
K.-H. Dostert ◽  
M. Hollerer ◽  
C. Stiehler ◽  
F. Calaza ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Pd Nanoparticles ◽  
Metal Nanoparticle ◽  
Model Systems ◽  
Nano Particles ◽  
Structure Changes ◽  
Hydrogenation Reactions ◽  
Composite Nature ◽  
Specific Reactions ◽  
Supported Pd

In order to design catalytic materials, we need to understand the essential causes for material properties resulting from its composite nature. In this paper we discuss two, at first sight, diverse aspects: (a) the effect of the oxide–metal interface on metal nanoparticle properties and (b) the consequences of metal particle modification after activation on the selectivity of hydrogenation reactions. However, these two aspects are intimately linked. The metal nanoparticle’s electronic structure changes at the interface as a catalyst is brought to different reaction temperatures due to morphological modifications in the metal and, as we will discuss, these changes in the chemistry lead to changes in the reaction path. As the morphology of the particle varies, facets of different orientations and sizes are exposed, which may lead to a change in the surface chemistry as well. We use two specific reactions to address these issues in some detail. To the best of our knowledge, the present paper reports the first observations of this kind for well-defined model systems. The changes in the electronic structure of Au nanoparticles due to their size and interaction with a supporting oxide are revealed as a function of temperature using CO2 activation as a probe. The presence of spectator species (oxopropyl), formed during an activation step of acrolein hydrogenation, strongly controls the selectivity of the reaction towards hydrogenation of the unsaturated CO bond vs. the CC bond on Pd(111) when compared with oxide-supported Pd nanoparticles.

scholarly journals Indirect bandgap, optoelectronic properties, and photoelectrochemical characteristics of high-purity Ta3N5 photoelectrodes

2021 ◽  
Vol 9 (36) ◽  
pp. 20653-20663
Author(s):  
Johanna Eichhorn ◽  
Simon P. Lechner ◽  
Chang-Ming Jiang ◽  
Giulia Folchi Heunecke ◽  
Frans Munnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
High Purity ◽  
Optoelectronic Properties ◽  
Precise Control ◽  
Insight Into

The (opto)electronic properties of Ta3N5 photoelectrodes are often dominated by defects, but precise control of these defects provides new insight into the electronic structure, photocarrier transport, and photoelectrochemical function.

Theory Of 3d Transition Metal Defects In 3C SiC

1996 ◽  
Vol 442 ◽  
Author(s):  
Harald Overhof
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
Crystal Field ◽  
High Spin ◽  
Crystal Field Splitting ◽  
Large Crystal ◽  
Field Splitting ◽  
Vacancy Model ◽  
The Difference

AbstractThe electronic properties of 3d transition metal (TM) defects located on one of the four different tetrahedral positions in 3C SiC are shown to be quite site-dependent. We explain the differences for the 3d TMs on the two substitutional sites within the vacancy model: the difference of the electronic structure between the carbon vacancy VC and the silicon vacancy VSi is responsible for the differences of the 3d TMs. The electronic properties of 3d TMs on the two tetrahedral interstitial sites differ even more: the TMs surrounded tetrahedrally by four Si atoms experience a large crystal field splitting while the tetrahedral C environment does not give rise to a significant crystal field splitting at all. It is only in the latter case that high-spin configurations are predicted.

A multi-technique comparison of the electronic properties of pristine and nitrogen-doped polycrystalline SnO2

2016 ◽  
Vol 18 (32) ◽  
pp. 22617-22627 ◽  
Author(s):  
S. Livraghi ◽  
N. Barbero ◽  
S. Agnoli ◽  
C. Barolo ◽  
G. Granozzi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Spectroscopic Techniques ◽  
Nitrogen Doped ◽  
Technique Comparison

The electronic structure of nitrogen doped tin(iv) oxide (SnO2) materials prepared in the form of nanometric powders has been characterized employing a variety of spectroscopic techniques.

Catalytically Active and Spectator Ce3+in Ceria-Supported Metal Catalysts

2015 ◽  
Vol 54 (30) ◽  
pp. 8728-8731 ◽  
Author(s):  
René Kopelent ◽  
Jeroen A. van Bokhoven ◽  
Jakub Szlachetko ◽  
Jacinta Edebeli ◽  
Cristina Paun ◽  
...  
Keyword(s):  
Metal Catalysts ◽  
Supported Metal Catalysts ◽  
Catalytically Active ◽  
Supported Metal

DFT Investigation of Substitution Effects on the Electronic Properties of Perylene Bisimides Derivatives

2014 ◽  
Vol 513-517 ◽  
pp. 347-350
Author(s):  
Bo Wei Chen ◽  
Ye Wei Xu ◽  
Lin Zhang
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Electronic Structures ◽  
Semiconductor Materials ◽  
Substitution Effects ◽  
Density Functions ◽  
Computational Results ◽  
Good Accordance ◽  
Perylene Bisimides

Perylene Bisimides Derivatives (PBIs) are typical semiconductor materials. The electronic structures of PBIs were successfully investigated by density functions theory (DFT). The computational results were in the good accordance with the experimental UV-vis spectra. Additionally, the electronic structure and the variational UV-vis absorption spectra of PBIs were explained.

CHANGES INDUCED IN THE SURFACE ELECTRONIC STRUCTURE OF Be(0001) AFTER Si ADSORPTION

2002 ◽  
Vol 09 (02) ◽  
pp. 687-691
Author(s):  
L. I. JOHANSSON ◽  
C. VIROJANADARA ◽  
T. BALASUBRAMANIAN
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Surface State ◽  
Core Level ◽  
Clean Surface ◽  
Core Level Spectrum ◽  
Surface Band ◽  
Surface Electronic Structure

A study of effects induced in the Be 1s core level spectrum and in the surface band structure after Si adsorption on Be(0001) is reported. The changes in the Be 1s spectrum are quite dramatic. The number of resolvable surface components and the magnitude of the shifts do decrease and the relative intensities of the shifted components are drastically different compared to the clean surface. The surface band structure is also strongly affected after Si adsorption and annealing. At [Formula: see text] the surface state is found to move down from 2.8 to 4.1 eV. The band also splits at around 0.5 Å-1 along both the [Formula: see text] and [Formula: see text] directions. At [Formula: see text] and beyond [Formula: see text] only one surface state is observed in the band gap instead of the two for the clean surface. Our findings indicate that a fairly small amount of Si in the outer atomic layers strongly modifies the electronic properties of these layers.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

The unexpected effect of vacancies and wrinkling on the electronic properties of MoS2 layers

2019 ◽  
Vol 21 (44) ◽  
pp. 24731-24739 ◽  
Author(s):  
Fábio R. Negreiros ◽  
Germán J. Soldano ◽  
Sergio Fuentes ◽  
Trino Zepeda ◽  
Miguel José-Yacamán ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Theoretical Approach ◽  
2D Material ◽  
Unexpected Effect

We report a combined experimental/theoretical approach to study the connection of S-vacancies and wrinkling on MoS2 layers, and how this feature produces significant changes in the electronic structure and reactivity of this 2D material.

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