The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X-ray Absorption Spectra

2014 ◽  
Vol 136 (41) ◽  
pp. 14456-14464 ◽  
Author(s):  
Liwen F. Wan ◽  
David Prendergast
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
Solvation Structure ◽  
Complex Solutions ◽  
X Ray Absorption ◽  
First Principles Molecular Dynamics

scholarly journals Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics

2013 ◽  
Vol 106 ◽  
pp. 501-523 ◽  
Author(s):  
Gleb S. Pokrovski ◽  
Jacques Roux ◽  
Guillaume Ferlat ◽  
Romain Jonchiere ◽  
Ari P. Seitsonen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectroscopy ◽  
First Principles ◽  
X Ray ◽  
X Ray Absorption ◽  
First Principles Molecular Dynamics

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

X-ray absorption spectra of graphene from first-principles simulations

2010 ◽  
Vol 82 (15) ◽  
Author(s):  
Weijie Hua ◽  
Bin Gao ◽  
Shuhua Li ◽  
Hans Ågren ◽  
Yi Luo
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
X Ray Absorption

scholarly journals X-ray Absorption Spectra of Dissolved Polysulfides in Lithium–Sulfur Batteries from First-Principles

2014 ◽  
Vol 5 (9) ◽  
pp. 1547-1551 ◽  
Author(s):  
Tod A. Pascal ◽  
Kevin H. Wujcik ◽  
Juan Velasco-Velez ◽  
Chenghao Wu ◽  
Alexander A. Teran ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
Lithium Sulfur Batteries ◽  
X Ray Absorption ◽  
Lithium Sulfur

scholarly journals First-principles modeling of X-ray absorption spectra enlightens the processes of scandium sequestration by iron oxides

2020 ◽  
Vol 105 (7) ◽  
pp. 1099-1103 ◽  
Author(s):  
Mathieu Chassé ◽  
Marc Blanchard ◽  
Delphine Cabaret ◽  
Amélie Juhin ◽  
Delphine Vantelon ◽  
...  
Keyword(s):  
Trace Metals ◽  
Iron Oxides ◽  
Absorption Spectra ◽  
First Principles ◽  
Molecular Mechanisms ◽  
Hydration Shell ◽  
Spectral Features ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

Abstract Scandium is often associated with iron oxides in the environment. Despite the use of scandium as a geochemical tracer and the existence of world-class supergene deposits, uncertainties on speciation obscure the processes governing its sequestration and concentration. Here, we use first-principles approaches to interpret experimental K-edge X-ray absorption near-edge structure spectra of scandium either incorporated in or adsorbed on goethite and hematite, at concentrations relevant for the environment. This modeling helps to interpret the characteristic spectral features, providing key information to determine scandium speciation when associated with iron oxides. We show that scandium is substituted into iron oxides at low concentrations without modifying the crystal structure. When scandium is adsorbed onto iron oxide surfaces, the process occurs through outer-sphere complexation with a reduction in the coordination number of the hydration shell. Considering available X-ray absorption spectra from laterites, the present results confirm that scandium adsorption onto iron oxides is the dominant mechanism of sequestration in these geochemical conditions. This speciation explains efficient scandium recovery through mild metal-lurgical treatments of supergene lateritic ores. The specificities of scandium sorption mechanisms are related to the preservation of adsorbed scandium in million-years old laterites. These results demonstrate the emerging ability to precisely model fine X-ray absorption spectral features of trace metals associated with mineral phases relevant to the environment. It opens new perspectives to accurately determine trace metals speciation from high-resolution spatially resolved X-ray absorption near-edge structure spectroscopy in order to constrain the molecular mechanisms controlling their dynamics.

scholarly journals Operando XANES from first-principles and its application to iridium oxide

2020 ◽  
Vol 22 (19) ◽  
pp. 10807-10818 ◽  
Author(s):  
Francesco Nattino ◽  
Nicola Marzari
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Applied Potential ◽  
Functional Theory ◽  
X Ray ◽  
Continuum Description ◽  
X Ray Absorption

Density-functional theory calculations augmented with a continuum description of the electrochemical environment are implemented to simulated X-ray absorption spectra as a function of the applied potential.

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