scholarly journals A density functional study on the reactivity enhancement induced by gold in IrAu nanoalloys

RSC Advances ◽  
2018 ◽  
Vol 8 (19) ◽  
pp. 10450-10456
Author(s):  
Paula S. Cappellari ◽  
Germán J. Soldano ◽  
Marcelo M. Mariscal
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Functional Study ◽  
Density Functional Study ◽  
Chemical Ordering ◽  
The Stability

The effects of chemical ordering on the stability and chemical reactivity on IrAu NAs of different sizes (8, 27, 48 and 64 total atoms) and compositions are studied using DFT calculations.

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

scholarly journals Chemical ordering in substituted fluorite oxides: a computational investigation of Ho2Zr2O7 and RE2Th2O7 (RE=Ho, Y, Gd, Nd, La)

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Jonathan M. Solomon ◽  
Jacob Shamblin ◽  
Maik Lang ◽  
Alexandra Navrotsky ◽  
Mark Asta
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Waste Containment ◽  
Chemical Ordering ◽  
Oxygen Coordination ◽  
Vacancy Ordering ◽  
Trivalent Cations ◽  
Yield Values ◽  
Scattering Study ◽  
The Stability

Abstract Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho2Zr2O7. In a recent neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE2Th2O7 fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. The results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination.

Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface: A density functional study

2003 ◽  
Vol 118 (17) ◽  
pp. 7737-7740 ◽  
Author(s):  
Ping Liu ◽  
José A. Rodriguez ◽  
Hua Hou ◽  
James T. Muckerman
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Functional Study ◽  
Density Functional Study

The stability of small helical gold nanorods: A relativistic density functional study

2011 ◽  
Vol 33 (3) ◽  
pp. 311-318 ◽  
Author(s):  
Xiao-Jing Liu ◽  
Ian Hamilton ◽  
Robert P. Krawczyk ◽  
Peter Schwerdtfeger
Keyword(s):  
Gold Nanorods ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

scholarly journals Density functional study on the stability and electronic structure of single layer Si6H4Ph2

2012 ◽  
Vol 61 (24) ◽  
pp. 246801
Author(s):  
Song Jian ◽  
Li Feng ◽  
Deng Kai-Ming ◽  
Xiao Chuan-Yun ◽  
Kan Er-Jun ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Single Layer ◽  
Functional Study ◽  
Density Functional Study ◽  
The Stability

DENSITY FUNCTIONAL STUDY OF THE EFFECTS OF THE SUBSTITUENTS ON THE CHEMICAL REACTIVITY OF THE INDIGO MOLECULE

2013 ◽  
Vol 12 (03) ◽  
pp. 1350013 ◽  
Author(s):  
FRANCISCO CERVANTES-NAVARRO ◽  
DANIEL GLOSSMAN-MITNIK
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Theoretical Work ◽  
Basis Set ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
Local Reactivity

This theoretical work applied density functional theory (DFT) to study the ground state of the indigo molecule and the effects of substituents. B3LYP was employed with the 6-31G[d,p] basis set. The obtained energies were used to describe the local reactivity [Δf(r)]. The effects of the substituents on the local reactivity were dependent on the molecular positions of the substituents.

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