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):  
RSC Advances ◽  
2015 ◽  
Vol 5 (113) ◽  
pp. 92843-92857 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Darvish Ganji ◽  
M. Jahanshahi

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


2015 ◽  
Vol 17 (34) ◽  
pp. 22342-22360 ◽  
Author(s):  
Philomena Schlexer ◽  
Antonio Ruiz Puigdollers ◽  
Gianfranco Pacchioni

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


Author(s):  
Dawn A. Bonnell ◽  
Yong Liang

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.


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

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