Density Functional Investigation of the Antiferromagnetic Ordering, Spin Orientation, and Ferroelectric Polarization of Rare-Earth Iron Borate TbFe3(BO3)4

2009 ◽  
Vol 21 (12) ◽  
pp. 2534-2539 ◽  
Author(s):  
Changhoon Lee ◽  
Jinhee Kang ◽  
Kee Hag Lee ◽  
Myung-Hwan Whangbo
Keyword(s):  
Rare Earth ◽  
Density Functional ◽  
Ferroelectric Polarization ◽  
Iron Borate ◽  
Spin Orientation ◽  
Antiferromagnetic Ordering ◽  
Functional Investigation

Geometries and Electronic Properties of the Neutral and Charged Rare Earth Yb-Doped Sin(n= 1−6) Clusters:  A Relativistic Density Functional Investigation

2006 ◽  
Vol 110 (11) ◽  
pp. 4071-4079 ◽  
Author(s):  
Run-Ning Zhao ◽  
Zhao-Yu Ren ◽  
Ping Guo ◽  
Jin-Tao Bai ◽  
Chong-Hui Zhang ◽  
...  
Keyword(s):  
Rare Earth ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Investigation

scholarly journals Adsorption and Desorption Mechanisms of Rare Earth Elements (REEs) by Layered Double Hydroxide (LDH) Modified with Chelating Agents

2019 ◽  
Vol 9 (22) ◽  
pp. 4805 ◽  
Author(s):  
Shuang Zhang ◽  
Naoki Kano ◽  
Kenji Mishima ◽  
Hirokazu Okawa
Keyword(s):  
Rare Earth ◽  
Quantum Chemistry ◽  
Rare Earth Elements ◽  
Adsorption Capacity ◽  
Density Functional ◽  
Stable State ◽  
Experimental Result ◽  
Adsorption And Desorption ◽  
Adsorption Affinity ◽  
Quantum Chemistry Calculations

In order to obtain the adsorption mechanism and adsorption structures of Rare Earth Elements (REEs) ions adsorbed onto layered double hydroxides (LDH), the adsorption performance of LDH and ethylenediaminetetraacetic acid (EDTA) intercalated LDH for REEs was investigated by batch experiments and regeneration studies. In addition to adsorption capacity, the partition coefficient (PC) was also evaluated to assess their true performance metrics. The adsorption capacity of LDH increases from 24.9 μg·g−1 to 145 μg·g−1 for Eu, and from 20.8 μg·g−1 to 124 μg·g−1 for La by intercalating EDTA in this work; and PC increases from 45.5 μg·g−1·uM−1 to 834 μg·g−1·uM−1 for Eu, and from 33.6 μg·g−1·μM−1 to 405 μg·g−1·μM−1 for La. Comparison of the data indicates that the adsorption affinity of EDTA-intercalated LDH is better than that of precursor LDH no matter whether the concept of adsorption capacity or that of the PC was used. The prepared adsorbent was characterized by XRD, SEM-EDS and FT-IR techniques. Moreover, quantum chemistry calculations were also performed using the GAUSSIAN09 program package. In this calculation, the molecular locally stable state structures were optimized by density functional theory (DFT). Both the quantum chemistry calculations and the experimental data showed that REEs ions adsorbed by EDTA-intercalated LDH are more stable than those adsorbed by precursor LDH. Furthermore, the calculation results of adsorption and desorption rates show that adsorption rates are larger for Eu(III) than for La(III), which agrees with the experimental result that Eu(III) has a higher adsorption ability under the same conditions. The LDHs synthesized in this work have a high affinity for removing REEs ions.

Density Functional Investigation on Li2MnO3

2012 ◽  
Vol 24 (21) ◽  
pp. 4242-4251 ◽  
Author(s):  
Ruijuan Xiao ◽  
Hong Li ◽  
Liquan Chen
Keyword(s):  
Density Functional ◽  
Functional Investigation

A density-functional investigation of aluminium(III)–citrate complexes

2001 ◽  
Vol 3 (11) ◽  
pp. 1979-1985 ◽  
Author(s):  
Ade´lia J. A. Aquino ◽  
Daniel Tunega ◽  
Georg Haberhauer ◽  
Martin H. Gerzabek ◽  
Hans Lischka
Keyword(s):  
Density Functional ◽  
Functional Investigation
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