Formamide Adsorption at the Amorphous Silica Surface: A Combined Experimental and Computational Approach
Abstract
:1. Introduction
2. Materials and Methods
2.1. Experimental Approach
2.2. Computational Approach
3. Results
3.1. FTIR of Formamide Adsorbed on A50
3.2. Simulation of Formamide-A50 Adducts
3.2.1. Low Coverage Models
3.2.2. High-Coverage Models
3.3. Simulation of FTIR Spectra of Formamide-A50 Adducts: Comparison with Experimental Results
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Model | ΔEc (ΔE disp) | ΔHc | ΔGc | p |
---|---|---|---|---|
SiO2-FA1 | −69.9 (−18.8) | −62.8 | −13.3 | 0.03 |
SiO2-FA2 | −44.0 (−28.1) | −38.1 | 8.6 | 0.00 |
SiO2-FA3 | −68.0 (−26.4) | −60.7 | −9.6 | 0.01 |
SiO2-FA4 | −80.5 (−27.4) | −74.2 | −21.3 | 0.67 |
SiO2-FA5 | −63.3 (−15.6) | −56.8 | −19.3 | 0.30 |
Model | ΔEc (ΔE disp) | ΔHc | ΔGc | p |
---|---|---|---|---|
SiO2-2FA1 | −57.6 (−28.4) | −50.1 | −1.7 | 0.00 |
SiO2-2FA2 | −56.4 (−20.4) | −49.2 | −6.3 | 0.01 |
SiO2-2FA3 | −67.3 (−16.9) | −59.9 | −17.9 | 0.91 |
SiO2-Dim1 | −46.8 (−24.2) | −39.9 | 7.2 | 0.00 |
SiO2-Dim2 | −73.5 (−24.1) | −64.7 | −12.0 | 0.08 |
SiO2-Dim3 | −51.7 (−19.3) | −43.4 | 2.3 | 0.00 |
SiO2-Dim4 | −58.5 (−21.3) | −49.4 | −1.5 | 0.00 |
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Signorile, M.; Salvini, C.; Zamirri, L.; Bonino, F.; Martra, G.; Sodupe, M.; Ugliengo, P. Formamide Adsorption at the Amorphous Silica Surface: A Combined Experimental and Computational Approach. Life 2018, 8, 42. https://doi.org/10.3390/life8040042
Signorile M, Salvini C, Zamirri L, Bonino F, Martra G, Sodupe M, Ugliengo P. Formamide Adsorption at the Amorphous Silica Surface: A Combined Experimental and Computational Approach. Life. 2018; 8(4):42. https://doi.org/10.3390/life8040042
Chicago/Turabian StyleSignorile, Matteo, Clara Salvini, Lorenzo Zamirri, Francesca Bonino, Gianmario Martra, Mariona Sodupe, and Piero Ugliengo. 2018. "Formamide Adsorption at the Amorphous Silica Surface: A Combined Experimental and Computational Approach" Life 8, no. 4: 42. https://doi.org/10.3390/life8040042