Uranium(VI) Reduction at Mineral Surfaces by Fe(II): Periodic DFT Studies of Mechanistic Aspects and Combined Action of Fe(II) with Humic Acid

2021 ◽  
pp. 101391
Author(s):  
Tingting Li ◽  
Qian Wang ◽  
Chang Zhu ◽  
Xiaoxiao Huang ◽  
Gang Yang
Keyword(s):  
Humic Acid ◽  
Mineral Surfaces ◽  
Dft Studies ◽  
Combined Action ◽  
Periodic Dft

Guest Modulation of Spin-Crossover Transition Temperature in a Porous Iron(II) Metal-Organic Framework: Experimental and Periodic DFT Studies

2014 ◽  
Vol 20 (40) ◽  
pp. 12864-12873 ◽  
Author(s):  
Daniel Aravena ◽  
Zulema Arcís Castillo ◽  
M. Carmen Muñoz ◽  
Ana B. Gaspar ◽  
Ko Yoneda ◽  
...  
Keyword(s):  
Transition Temperature ◽  
Spin Crossover ◽  
Metal Organic Framework ◽  
Porous Iron ◽  
Dft Studies ◽  
Metal Organic ◽  
Crossover Transition ◽  
Periodic Dft ◽  
Organic Framework

ChemInform Abstract: Vibrational Spectroscopy and Periodic DFT Studies of LaMg2PdH7: A Material with Two Types of Hydride.

ChemInform ◽  
2009 ◽  
Vol 40 (21) ◽  
Author(s):  
Stewart F. Parker ◽  
Jon W. Taylor ◽  
Henryk Herman ◽  
Jean-Philippe Rapin ◽  
Nicolas Penin ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Dft Studies ◽  
Periodic Dft

Inelastic Neutron Scattering and Raman Spectroscopies and Periodic DFT Studies of Rb2PtH6 and Rb2PtD6.

ChemInform ◽  
2003 ◽  
Vol 34 (52) ◽  
Author(s):  
Stewart F. Parker ◽  
Stephen M. Bennington ◽  
Anibal. J. Ramirez-Cuesta ◽  
Gudrun Auffermann ◽  
Welf Bronger ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Dft Studies ◽  
Periodic Dft

Characteristics of the sorption of humic acid by soil minerals

Soil Research ◽  
1997 ◽  
Vol 35 (1) ◽  
pp. 103 ◽  
Author(s):  
K. M. Spark ◽  
J. D. Wells ◽  
B. B. Johnson
Keyword(s):  
Humic Acid ◽  
Background Electrolyte ◽  
Sorption Process ◽  
Interaction Process ◽  
Mineral Surfaces ◽  
Acid System ◽  
Soil Minerals ◽  
Charged Surfaces ◽  
Positively Charged

The interaction of a humic acid with the minerals goethite, α-alumina, kaolinite, and silica was studied with respect to the solubility of the humic acid in the absence and presence of each of the minerals. The proton consumption associated with the interaction process was also determined for each mineral–humic acid system. The sorption of humic acid was found to be related to the nature of charge on the mineral surfaces, with positively charged surfaces sorbing the humic acid to a greater extent than negatively charged surfaces. The sorption process involving positively charged mineral surfaces was found to be associated with a consumption of protons as a consequence of the interaction, whereas that involving negatively charged mineral surfaces does not consume protons. The interaction between α-alumina and humic acid appears to involve aggregation of the mineral for the conditions used in this study. The pH at which the aggregated particles are dispersed decreased with increase in concentration of the background electrolyte.

Vibrational spectroscopy and periodic DFT studies of LaMg2PdH7: A material with two types of hydride

2009 ◽  
Vol 470 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
Stewart F. Parker ◽  
Jon W. Taylor ◽  
Henryk Herman ◽  
Jean-Philippe Rapin ◽  
Nicolas Penin ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Dft Studies ◽  
Periodic Dft
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