Adsorption Characteristics and Mechanism of Calcium Ions on Different Molybdenite Surfaces via Experiments and DFT Simulations
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials and Reagents
2.2. Micro-Flotation Tests
2.3. Adsorption Experiments of Calcium Ions on Molybdenite Powders
2.4. Contact Angle Measurements
2.5. Computational Methods and Models
3. Results and Discussions
3.1. Effect of Calcium Ions on Molybdenite Flotation Performance
3.2. Wetting Properties of Molybdenite Different Surfaces
3.3. Batch Adsorption of Calcium Ions on Molybdenite
3.4. Simulation of Calcium Ions on Molybdenite Surfaces Based on DFT
3.4.1. Building the Molybdenite (001) and (100) Surfaces
3.4.2. Adsorption Configuration of Calcium Ions on Molybdenite Different Surfaces
3.4.3. Bonding Mechanism Analysis
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Model | Formula | Notes |
---|---|---|
Pseudo-first-order (Model 1) | Widely used for describing adsorption process in liquid phase. | |
Pseudo-second-order (Model 2) | Assume the adsorption is chemically affected. | |
Elovich (Model 3) | Always used in adsorption study for mineral and soil. | |
Intraparticle diffusion (Model 4) | Often used to analyze the rate-controlling process in the adsorption. |
Langmuir | Freundlich | ||
---|---|---|---|
Qm | 102.46 | KF | 0.3952 |
KL | 0.0034 | n | 1.0772 |
R2 | 96.27 | R2 | 97.31 |
Ionic Form | Surface | Adsorption Site | Adsorption Energy (kJ/mol) |
---|---|---|---|
Ca2+ | (001) | S-top | −123 |
Mo-top | −229 | ||
Hollow | −195 | ||
S-bridge | −201 | ||
(100) | S-(100)- Mo-top | −935 | |
S-(100)- S-bridge | −905 | ||
S-(100)- S-top | −927 | ||
H | −835 | ||
Mo-(100)- S-top | −890 | ||
Mo-(100)- Mo-top | −770 | ||
Mo-(100)- S-bridge | −917 | ||
CaOH+ | (001) | S-top | 10 |
Mo-top | −17 | ||
Hollow | −7 | ||
S-bridge | −7 | ||
(100) | S-(100)- Mo-top | −917 | |
S-(100)- S-bridge | −931 | ||
S-(100)- S-top | −909 | ||
H | −931 | ||
Mo-(100)- S-top | −978 | ||
Mo-(100)- Mo-top | −770 | ||
Mo-(100)- Sbridge | −850 |
Ionic Form-Surface | Adsorption Site | Bond | Populaiton | Bond Length(Å) |
---|---|---|---|---|
Ca2+-(001) | Mo-top | S1-Ca | 0.05 | 2.95 |
S2-Ca | 0.10 | 2.73 | ||
S3-Ca | 0.10 | 2.80 | ||
Ca2+-(100) | S-(100)- Mo-top | S1-Ca | 0.09 | 2.54 |
S2-Ca | 0.09 | 2.62 | ||
S3-Ca | 0.08 | 2.42 | ||
S4-Ca | 0.07 | 2.52 | ||
CaOH+-(100) | Mo-(100)- S-top | S-Ca | 0.07 | 2.65 |
O- Mo | 0.34 | 2.03 |
Ionic -Surface | Adsorption Site | Atom | Hirshfeld Charge (e) | ||
---|---|---|---|---|---|
Before | After | Change | |||
Ca2+-(001) | Mo-top | S1 | −0.11 | −0.14 | −0.03 |
S2 | −0.11 | −0.13 | −0.02 | ||
S3 | −0.11 | −0.14 | −0.03 | ||
Ca | 1.99 | 0.71 | −1.28 | ||
Mo | 0.22 | 0.24 | 0.02 | ||
Ca2+-(100) | S-(100)- Mo-top | S1 | −0.18 | −0.14 | 0.04 |
S2 | −0.18 | −0.14 | 0.04 | ||
S3 | −0.18 | −0.15 | 0.03 | ||
S4 | −0.18 | −0.14 | 0.04 | ||
Ca | 1.99 | 0.26 | −1.73 | ||
Mo | 0.28 | 0.32 | 0.04 | ||
CaOH+-(100) | Mo-(100)- S-top | S | −0.12 | −0.10 | 0.02 |
Ca | 1.19 | 0.59 | −0.60 | ||
O | −0.44 | −0.33 | 0.11 | ||
Mo | 0.24 | 0.36 | 0.12 |
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Sun, L.; Cao, Y.; Li, L.; Zeng, Q. Adsorption Characteristics and Mechanism of Calcium Ions on Different Molybdenite Surfaces via Experiments and DFT Simulations. Separations 2021, 8, 107. https://doi.org/10.3390/separations8080107
Sun L, Cao Y, Li L, Zeng Q. Adsorption Characteristics and Mechanism of Calcium Ions on Different Molybdenite Surfaces via Experiments and DFT Simulations. Separations. 2021; 8(8):107. https://doi.org/10.3390/separations8080107
Chicago/Turabian StyleSun, Liqing, Yijun Cao, Lin Li, and Qingliang Zeng. 2021. "Adsorption Characteristics and Mechanism of Calcium Ions on Different Molybdenite Surfaces via Experiments and DFT Simulations" Separations 8, no. 8: 107. https://doi.org/10.3390/separations8080107