scholarly journals DFT Study of Oxidation States on Pyrite Surface Sites

2015 ◽  
Vol 119 (14) ◽  
pp. 7704-7710 ◽  
Author(s):  
Tamás Rozgonyi ◽  
András Stirling
Keyword(s):  
Dft Study ◽  
Oxidation States ◽  
Pyrite Surface ◽  
Surface Sites

scholarly journals Electrochemistry and time dependent DFT study of a (vinylenedithio)-TTF derivative in different oxidation states

2013 ◽  
Vol 100 ◽  
pp. 188-196 ◽  
Author(s):  
Yvonne Halpin ◽  
Martin Schulz ◽  
Andrew C. Brooks ◽  
Wesley R. Browne ◽  
John D. Wallis ◽  
...  
Keyword(s):  
Time Dependent ◽  
Dft Study ◽  
Oxidation States

DFT Study of the Effects of Co and Ni Impurities on the Properties of Pyrite Surface

2014 ◽  
Vol 1010-1012 ◽  
pp. 1581-1584 ◽  
Author(s):  
Rong Qiang Huang ◽  
Yu Qiong Li
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Spin State ◽  
Density Functional ◽  
Dft Study ◽  
Pyrite Surface ◽  
Functional Theory ◽  
Spin Polarized

The Co- and Ni-bearing pyrite (100) surfaces were studied using density functional theory (DFT). The calculated results show that the covalency of the bonds on surface is weakened due to the presence of Co or Ni impurity, especially for the Ni-bearing pyrite surface. Hybridization occurs between Co 3d and S 3p and between Ni 3d and S 3p. The electrical conductivity of surface is enhanced due to the presence of Co and Ni impurities. Surface Co atom is predicted as spin-polarized and surface Ni atom is calculated as low-spin state.

Single-chiral-catalytic-surface-sites: STM and DFT study of stereodirecting complexes formed between (R)-1-(1-naphthyl)ethylamine and ketopantolactone on Pt(111)

2015 ◽  
Vol 5 (2) ◽  
pp. 743-753 ◽  
Author(s):  
Katrine Svane ◽  
Yi Dong ◽  
Michael N. Groves ◽  
Vincent Demers-Carpentier ◽  
Jean-Christian Lemay ◽  
...  
Keyword(s):  
Dft Study ◽  
Catalytic Surface ◽  
Surface Sites ◽  
Chiral Modifier

Revealing the set of most stable bimolecular complexes formed by a prochiral molecule and a chiral modifier on Pt(111).

MicroEXAFS study into the oxidation states of copper coloured Hispano-Moresque lustre decorations

2003 ◽  
Vol 104 ◽  
pp. 519-522 ◽  
Author(s):  
A. D. Smith ◽  
T. Pradell ◽  
J. Molera ◽  
M. Vendrell ◽  
M. A. Marcus ◽  
...  
Keyword(s):  
Oxidation States

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

Acceptorless amine dehydrogenation and transamination using Pd-doped layered double hydroxides

2018 ◽  
Author(s):  
Diana Ainembabazi ◽  
Nan An ◽  
Jinesh Manayil ◽  
Kare Wilson ◽  
Adam Lee ◽  
...  
Keyword(s):  
Layered Double Hydroxides ◽  
Oxidation States ◽  
Secondary Amines ◽  
Primary Amines ◽  
Acid Dissolution ◽  
Oxidative Amination ◽  
Strong Function ◽  
Excellent Activity ◽  
High Yields ◽  
Double Hydroxides

<div> <p>The synthesis, characterization, and activity of Pd-doped layered double hydroxides (Pd-LDHs) for for acceptorless amine dehydrogenation is reported. These multifunctional catalysts comprise Brønsted basic and Lewis acidic surface sites that stabilize Pd species in 0, 2+, and 4+ oxidation states. Pd speciation and corresponding cataytic performance is a strong function of metal loading. Excellent activity is observed for the oxidative transamination of primary amines and acceptorless dehydrogenation of secondary amines to secondary imines using a low Pd loading (0.5 mol%), without the need for oxidants. N-heterocycles, such as indoline, 1,2,3,4-tetrahydroquinoline, and piperidine, are dehydrogenated to the corresponding aromatics with high yields. The relative yields of secondary imines are proportional to the calculated free energy of reaction, while yields for oxidative amination correlate with the electrophilicity of primary imine intermediates. Reversible amine dehydrogenation and imine hydrogenation determine the relative imine:amine selectivity. Poisoning tests evidence that Pd-LDHs operate heterogeneously, with negligible metal leaching; catalysts can be regenerated by acid dissolution and re-precipitation.</p> </div> <br>

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