scholarly journals The Effect of Pristine and Hydroxylated Oxide Surfaces on the Guaiacol HDO Process: A DFT Study

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Fabian Morteo‐Flores ◽  
Alberto Roldan
Keyword(s):  
Dft Study ◽  
Oxide Surfaces

Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (113) ◽  
pp. 92843-92857 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Darvish Ganji ◽  
M. Jahanshahi
Keyword(s):  
Amino Acids ◽  
Graphene Oxide ◽  
Amino Acid ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
First Principle ◽  
First Principle Calculations

First-principle calculations based on DFT were performed to investigate the adsorption properties of amino acids onto graphene surfaces.

Tuning the charge state of Ag and Au atoms and clusters deposited on oxide surfaces by doping: a DFT study of the adsorption properties of nitrogen- and niobium-doped TiO2 and ZrO2

2015 ◽  
Vol 17 (34) ◽  
pp. 22342-22360 ◽  
Author(s):  
Philomena Schlexer ◽  
Antonio Ruiz Puigdollers ◽  
Gianfranco Pacchioni
Keyword(s):  
Charge State ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
Doped Tio2 ◽  
Au Clusters ◽  
Niobium Doped

Defects (O vacancies) and dopants (nitrogen and niobium impurities) in titania and zirconia affect the properties of adsorbed Ag and Au clusters.

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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