Investigating the Influence of Impurity Defects on the Adsorption Behavior of Hydrated Sc3+ on the Kaolinite (001) Surface Using Density Functional Theory
Abstract
:1. Introduction
2. Theoretical Methods and Models
2.1. Calculation Methods and Parameters
2.2. Model Construction
3. Results and Discussion
3.1. Structure and Properties of the Adsorption Model
3.2. Properties of Ideal and Doped Kaolinite (001) Al-OH Surfaces
3.3. Adsorption of Hydrated on the Ideal Kaolinite (001) Al-OH Surface
3.4. Adsorption of Hydrated on Doped Kaolinite (001) Al-OH Surface
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Atom | s | p | d | Total | Charge/e | Sc-O Bond | Bond Length(Å) |
---|---|---|---|---|---|---|---|
O1 | 1.84 | 5.10 | 0 | 6.94 | −0.94 | 0.13 | 2.191 |
O2 | 1.84 | 5.10 | 0 | 6.94 | −0.94 | 0.13 | 2.211 |
O3 | 1.86 | 5.10 | 0 | 6.96 | −0.96 | 0.13 | 2.282 |
O4 | 1.86 | 5.12 | 0 | 6.98 | −0.98 | 0.14 | 2.322 |
O5 | 1.82 | 5.12 | 0 | 6.94 | −0.94 | 0.14 | 2.357 |
O6 | 1.84 | 5.12 | 0 | 6.96 | −0.96 | 0.13 | 2.357 |
O7 | 1.84 | 5.10 | 0 | 6.94 | −0.94 | 0.13 | 2.181 |
O8 | 1.86 | 5.11 | 0 | 6.97 | −0.97 | 0.14 | 2.344 |
Sc | 2.20 | 5.88 | 0.88 | 8.96 | 2.04 | \ | \ |
Surface | (eV/Atom) | Atom Energy (eV) | ||
---|---|---|---|---|
Mg-doped | −4.311 | H | O | Al |
Ca-doped | −4.286 | |||
Fe-doped | −4.179 | −12.5 | −434.36 | −52.79 |
Site | State | N a | R(Sc-Ow)avg b/Å | R(Sc-Os) c/Å | Hs-Ow d/Å | Hw-Os e/ Å | Eads/kJ·mol−1 |
---|---|---|---|---|---|---|---|
OuH | before | 7 | 2.266 | 1.965 | 1.383 | 1.554, 1.606, 1.624, 1.803 | −986.56 |
After | 5 | 2.175 | |||||
OtH | before | 7 | 2.270 | 1.966 | 1.483, 2.240, 1.992 | 1.399, 1.564, 1.710 | −922.24 |
After | 5 | 2.187 | |||||
OlH | before | 7 | 2.270 | 1.968 | \ | 1.486, 1.520, 1.554, 1.617, 1.939 | −915.04 |
After | 5 | 2.182 |
Atomic | s | p | d | Total | Charge (e) | Sc-Os Bond |
---|---|---|---|---|---|---|
Sc before | 2.18 | 5.88 | 0.90 | 8.96 | 2.04 | 0.45 |
Sc after | 2.18 | 5.90 | 1.02 | 9.10 | 1.90 | |
Os before | 1.87 | 5.34 | 0 | 7.21 | −1.21 | |
Os after | 1.86 | 5.14 | 0 | 7.00 | −1.00 |
Site | N | R(Sc-Ow)avg /Å | R(Sc-Os) /Å | Hs-Ow /Å | Hw-Os /Å | Eads /kJ·mol−1 |
---|---|---|---|---|---|---|
Pure surface | 5 | 2.175 | 1.965 | 1.383 | 1.554, 1.606, 1.624, 1.803 | −986.56 |
Mg surface | 6 | 2.319 | 1.873 | 2.030, 2.230, 2.375, 2.429 | 1.442, 1.503, 1.704 | −1104.16 |
Ca surface | 6 | 2.310 | 1.869 | \ | 1.485, 1.523, 1.560, 1.689, 1.759, 2.298 | −1088.16 |
Fe surface | 5 | 2.262 | 1.971 | \ | 1.470, 1.565, 1.576, 1.653, 1.682 | −853.92 |
State | Sc | Os | Sc-Os | |||||||
---|---|---|---|---|---|---|---|---|---|---|
s | p | d | Total | Charge | s | p | Total | Charge | ||
Pure surface | 2.18 | 5.90 | 1.02 | 9.10 | 1.90 | 1.86 | 5.14 | 7.00 | −1.00 | 0.45 |
Mg surface | 2.20 | 5.88 | 1.22 | 9.30 | 1.70 | 1.87 | 5.09 | 6.96 | −0.96 | 0.60 |
Ca surface | 2.18 | 5.90 | 1.21 | 9.29 | 1.71 | 1.85 | 5.06 | 6.91 | −0.91 | 0.58 |
Fe surface | 2.20 | 5.94 | 1.02 | 9.16 | 1.84 | 1.85 | 5.05 | 6.91 | −0.91 | 0.48 |
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Wang, K.; Zhao, Z.; Wu, G.; Jiang, D.; Lan, Y. Investigating the Influence of Impurity Defects on the Adsorption Behavior of Hydrated Sc3+ on the Kaolinite (001) Surface Using Density Functional Theory. Materials 2024, 17, 610. https://doi.org/10.3390/ma17030610
Wang K, Zhao Z, Wu G, Jiang D, Lan Y. Investigating the Influence of Impurity Defects on the Adsorption Behavior of Hydrated Sc3+ on the Kaolinite (001) Surface Using Density Functional Theory. Materials. 2024; 17(3):610. https://doi.org/10.3390/ma17030610
Chicago/Turabian StyleWang, Kaiyu, Zilong Zhao, Guoyuan Wu, Dengbang Jiang, and Yaozhong Lan. 2024. "Investigating the Influence of Impurity Defects on the Adsorption Behavior of Hydrated Sc3+ on the Kaolinite (001) Surface Using Density Functional Theory" Materials 17, no. 3: 610. https://doi.org/10.3390/ma17030610