First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels
Abstract
:1. Introduction
2. Dye’s Optical Properties
2.1. Organic Dyes
2.2. Transition Metal Complexes
3. Dye/TiO2 Interfaces in DSCs
4. TiO2/Dye/Catalyst Multiple Interfaces in DSPECs
5. Conclusions
Conflicts of Interest
References
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Dye | B3LYP | MPW1K | CAM-B3LYP | Exp. (EtOH) | ||||||
---|---|---|---|---|---|---|---|---|---|---|
1H | 0H | 1H | 0H | 1H | 0H | |||||
Vac | Solv | Solv | Vac | Solv | Solv | Vac | Solv | Solv | ||
JK2 | 1.99 | 1.82 | 2.26 | 2.60 | 2.45 | 2.81 | 2.78 | 2.62 | 2.94 | 2.84 [119] |
D102 | 2.61 | 2.29 | 2.37 | 3.07 | 2.78 | 2.89 | 3.11 | 2.86 | 2.90 | 2.53 [120] |
Dye | IP (eV) | EA (eV) |
---|---|---|
L0 | 6.87 | 1.66 |
L2 | 6.48 | 2.31 |
L3 | 6.37 | 2.28 |
L4 | 6.21 | 2.21 |
Emax (I) | Emax (II) | E (III) | ∆E (I-II) | ∆E (II-III) | ||
---|---|---|---|---|---|---|
Experimental (H2O, pH = 1) | 2.35 | 3.19 | 3.99 | 0.84 | 0.80 | |
Calculated | 15 states | |||||
SA-CASSCF solv | 2.18 | 3.30 | - | 1.12 | - | |
SC-NEVPT2 solv | 3.24 | 4.13 | - | 0.89 | - | |
TDA-B3LYP | ||||||
Gas phase | 1.72 | 2.70–3.20 | 4.17 | - | - | |
Water | 2.27 a/2.39 b | 2.99 a/2.95 b | 4.14 a/3.98 b | 0.72 a/0.56 b | 1.15 a/1.03 b |
System | Γ (eV) | DOS (States/eV) | kinj (s−1) |
---|---|---|---|
Dye* + TiO2 → Dye+ + TiO2 (e−) | |||
dye1-TiO2 | 0.1128 | 106 | 1.6 × 1014 |
Dye* + IrO2 → Dye+ + IrO2 (e−) | |||
dye1-IrO2 | 2.5 × 10−4 | 37 | 3.3 × 1011 |
IrO2 + Dye (h+) → IrO2 (h+) + Dye | |||
dye1-IrO2 | 4.5 × 10−4 | 48 | 1.0 × 1012 |
TiO2-dye1-IrO2 | 2.7 × 10−4 | 45 | 0.5 × 1011 |
TiO2 (e−) + Dye (h+) → TiO2 + Dye | |||
dye1-TiO2 | 6.3 × 10−11 | 1.5 × 10−9 | 1.0 × 104 |
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Pastore, M. First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels. Computation 2017, 5, 5. https://doi.org/10.3390/computation5010005
Pastore M. First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels. Computation. 2017; 5(1):5. https://doi.org/10.3390/computation5010005
Chicago/Turabian StylePastore, Mariachiara. 2017. "First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels" Computation 5, no. 1: 5. https://doi.org/10.3390/computation5010005