Hydrogen Solubility in Pd3Ag Phases from First-Principles Calculation
Abstract
:1. Introduction
2. Theoretical Methods
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Phase | Lattice (Å) | H Site | ZPE (eV/atom) | Eb (eV) | ||
---|---|---|---|---|---|---|
This Work | Others | This Work | Others | |||
Pd | 3.950 | Exp. 3.89 a Cal. 3.954 b | T | 0.182 | −0.082 | Cal. −0.058 d |
O | 0.056 | −0.132 | Cal. −0.11 d | |||
Pd3Ag | 3.993 | Exp. 3.928 c Cal. 4.002 b | T | 0.181 | −0.051 | - |
O1 | 0.042 | −0.227 | - | |||
O2 | 0.045 | 0.046 | - |
Phases | Structure | Lattice Constant (Å) | ΔHf (eV) | Defect Formation Enthalpy, Hd (eV) | ||
---|---|---|---|---|---|---|
a | b | c | ||||
Pd3Ag | FCC | 3.993 | 3.993 | 3.993 | −0.022 | - |
Pd24Ag7 (VAg) | FCC | 3.977 | 3.977 | 3.977 | 0.0232 | 1.401 |
Pd23Ag8 (VPd) | FCT | 3.963 | 3.963 | 4.027 | 0.0142 | 1.122 |
Pd25Ag7 (AgPd) | FCC | 3.991 | 3.991 | 3.991 | −0.0193 | 0.086 |
Pd23Ag9 (PdAg) | FCT | 3.997 | 3.997 | 4.017 | −0.0225 | −0.016 |
Phases | H Site | ZPE (eV/atom) | Eb (eV) |
---|---|---|---|
Pd25Ag7 | T1 | 0.158 | −0.082 |
T2 | 0.183 | −0.173 | |
O1 | 0.049 | −0.232 | |
O2 | 0.046 | 0.02 | |
O3 | 0.072 | −0.136 | |
Pd23Ag9 | T1 | 0.179 | −0.015 |
T3 | 0.185 | 0.180 | |
O1 | 0.051 | −0.196 | |
O2 | 0.047 | 0.095 | |
O3 | 0.070 | −0.146 | |
O4 | 0.107 | 0.137 |
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Chen, L.; Wang, Q.; Jiang, W.; Gong, H. Hydrogen Solubility in Pd3Ag Phases from First-Principles Calculation. Metals 2019, 9, 121. https://doi.org/10.3390/met9020121
Chen L, Wang Q, Jiang W, Gong H. Hydrogen Solubility in Pd3Ag Phases from First-Principles Calculation. Metals. 2019; 9(2):121. https://doi.org/10.3390/met9020121
Chicago/Turabian StyleChen, Liang, Qian Wang, Wugui Jiang, and Haoran Gong. 2019. "Hydrogen Solubility in Pd3Ag Phases from First-Principles Calculation" Metals 9, no. 2: 121. https://doi.org/10.3390/met9020121