Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and Surfaces
Abstract
:1. Introduction
2. Method of Calculations
3. Results and Discussions
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Site | Y | Nd | La | ||||||
---|---|---|---|---|---|---|---|---|---|
Top | Bridge | Hollow | Top | Bridge | Hollow | Top | Bridge | Hollow | |
ML 0.11 | 109.6 | 137.5 | 108.6 | 94.2 | 126.9 | 132.7 | 166.3 | 151.9 | 168.2 |
ML 0.25 | 128.8 | 141.3 | 128.8 | 103.8 | 140.4 | 141.3 | 169.2 | 154.8 | 172.1 |
ML 0.33 | 129.8 | 147.1 | 132.7 | 146.1 | 149.0 | 151.9 | 170.2 | 159.6 | 176.0 |
ML 0.5 | 146.1 | 153.8 | 137.5 | 152.9 | 148.1 | 155.8 | 221.1 | 180.8 | 226.9 |
ML 0.75 | 152.9 | 155.8 | 146.1 | 156.7 | 159.6 | 176.9 | 224.0 | 215.4 | 226.0 |
ML 1.0 | 156.7 | 165.4 | 149.0 | 166.3 | 164.4 | 189.4 | 227.8 | 221.1 | 232.7 |
Site | Y | Nd | La | |||
---|---|---|---|---|---|---|
Bridge | Hollow | Top | Hollow | Bridge | Hollow | |
Eads | 41.3 | 42.3 | 36.5 | 43.2 | 43.2 | 48.1 |
Phase | Θ | Y | Nd | La | ||||||
---|---|---|---|---|---|---|---|---|---|---|
Top | Bridge | Hollow | Top | Bridge | Hollow | Top | Bridge | Hollow | ||
hREEs-Al (Å) | 0.25 ML | 3.42 | 3.32 | 3.44 | 3.43 | 3.24 | 3.15 | 3.33 | 3.34 | 3.10 |
0.5 ML | 3.42 | 3.29 | 3.43 | 3.42 | 3.17 | 3.09 | 3.32 | 3.34 | 3.08 | |
0.75 ML | 3.39 | 3.15 | 3.42 | 3.42 | 3.13 | 3.07 | 3.1 | 3.26 | 2.98 | |
1.00 ML | 3.38 | 3.10 | 3.42 | 3.40 | 3.10 | 2.95 | 2.92 | 3.26 | 2.93 | |
Ra (Å) | 0.25 ML | 2.57 | 2.49 | 2.52 | 2.49 | 2.45 | 2.44 | 2.45 | 2.49 | 2.45 |
0.5 ML | 2.53 | 2.47 | 2.53 | 2.49 | 2.45 | 2.44 | 2.45 | 2.48 | 2.43 | |
0.75 ML | 2.50 | 2.43 | 2.42 | 2.48 | 2.44 | 2.42 | 2.42 | 2.46 | 2.42 | |
1.00 ML | 2.57 | 2.45 | 2.59 | 2.48 | 2.43 | 2.42 | 2.45 | 2.52 | 2.42 | |
Δd12 (%) | 0.25 ML | 1.95 | 2.11 | 1.83 | 2.10 | 2.23 | 2.23 | 1.83 | 1.81 | 1.95 |
0.5 ML | 3.45 | 3.21 | 2.53 | 2.13 | 2.10 | 2.11 | 2.59 | 2.34 | 1.86 | |
0.75 ML | 2.23 | 4.10 | 2.48 | 3.84 | 3.85 | 2.35 | 2.70 | 3.18 | 3.10 | |
1.00 ML | 4.82 | 3.70 | 2.68 | 4.05 | 2.11 | 3.26 | 3.70 | 2.52 | 2.88 | |
Δd23 (%) | 0.25 ML | 3.77 | 1.73 | 3.87 | 2.12 | 0.21 | 1.98 | 3.36 | 3.22 | 2.25 |
0.5 ML | 1.52 | 1.93 | 5.16 | 2.15 | 0.71 | 2.02 | 2.04 | −6.72 | 1.25 | |
0.75 ML | 10.2 | 7.14 | −4.18 | −0.32 | −5.32 | 2.25 | −3.82 | 1.01 | 0.81 | |
1.00 ML | 12.6 | 12.34 | 1.63 | −0.55 | −7.14 | 1.62 | 2.90 | 1.25 | 0.81 |
Site | Y | Nd | La | |||||||
---|---|---|---|---|---|---|---|---|---|---|
Before | After | Dif. | Before | After | Dif. | Before | After | Dif. | ||
Top | Y (Nd or La) | 11 | 10.68 | −0.32 | 14 | 13.68 | −0.32 | 11 | 10.46 | −0.54 |
O1 | 1.43 | 1.48 | 0.05 | 1.43 | 1.47 | 0.04 | 1.43 | 1.46 | 0.03 | |
Bridge | Y (Nd or La) | 11 | 10.54 | −0.46 | 14 | 13.51 | −0.49 | 11 | 10.58 | −0.42 |
O2 | 1.43 | 1.45 | 0.02 | 1.52 | 1.53 | 0.01 | 1.46 | 1.53 | 0.07 | |
O3 | 1.52 | 1.56 | 0.04 | 1.47 | 1.55 | 0.08 | 1.50 | 1.51 | 0.01 | |
Y (Nd or La) | 11 | 10.55 | −0.45 | 14 | 13.30 | −0.70 | 11 | 10.29 | −0.71 | |
Hollow | O4 | 1.52 | 1.54 | 0.02 | 1.46 | 1.52 | 0.06 | 1.52 | 1.59 | 0.07 |
O5 | 1.44 | 1.46 | 0.02 | 1.48 | 1.50 | 0.02 | 1.45 | 1.48 | 0.03 | |
O6 | 1.43 | 1.44 | 0.01 | 1.45 | 1.47 | 0.02 | 1.46 | 1.48 | 0.02 |
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Zhao, J.; Wang, Z.; Gao, W.; Wang, Y.-F.; Huang, B.-W.
Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and
Zhao J, Wang Z, Gao W, Wang Y-F, Huang B-W.
Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and
Zhao, Jian, Zheng Wang, Wei Gao, Yi-Fei Wang, and Bo-Wen Huang.
2021. "Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and