Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)
Abstract
:1. Introduction
2. Computational Methods
3. Results
3.1. Structural Modelling of Bulk Tc and C12A7
3.2. Encapsulation of Single Tc Atoms in A Cage of C12A7:O2−
3.3. Encapsulation of Single Tc Atoms in C12A7:e−
3.4. Stability of a Tc Dimer in C12A7:O2−
3.5. Stability of a Tc Dimer in C12A7:e−
4. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Parameter | Calcd | Exptl [56] | |∆|(%) |
---|---|---|---|
a = b (Å) | 2.723 | 2.743 | 0.73 |
c (Å) | 4.378 | 4.400 | 0.50 |
α = β | 90.00 | 90.00 | 0.00 |
γ (°) | 120.0 | 120.0 | 0.00 |
V (Å3) | 28.26 | 28.67 | 1.43 |
Parameter | Calcd | Exptl [26] | |∆|(%) |
---|---|---|---|
a (Å) | 12.04 | 11.99 | 0.42 |
b (Å) | 12.01 | 11.99 | 0.17 |
c (Å) | 12.01 | 11.99 | 0.17 |
α (°) | 90.02 | 90.0 | 0.02 |
β (°) | 89.95 | 90.0 | 0.06 |
γ (°) | 89.93 | 90.0 | 0.08 |
V (Å3) | 1738.66 | 1727.38 | 0.65 |
Reaction | Encapsulation Energy (eV/atom) with Respect to Tc Atom | Bader Charge |e| on Tc |
---|---|---|
Tc + Tc + C12A7:O2− → Tc2: C12A7:O2− | −3.78 | +0.33, −0.44 |
Tc + Tc: C12A7:O2− → Tc2: C12A7:O2− | −2.65 | |
with respect to Tc dimer (eV/atom) | ||
Tc2 + C12A7:O2− → Tc2: C12A7:O2− | −1.16 |
Reaction | Encapsulation Energy (eV/atom) with Respect to Tc Atom | Bader Charge |e| on Tc |
---|---|---|
Tc + Tc + C12A7:e− → Tc2: C12A7:e− | −3.93 | −0.38, −0.51 |
Tc + Tc: C12A7:e− → Tc2: C12A7:e− | −2.15 | |
with respect to Tc dimer (eV/atom) | ||
Tc2 + C12A7:e− → Tc2: C12A7:e− | −1.31 |
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Kuganathan, N.; Chroneos, A. Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7). Nanomaterials 2019, 9, 816. https://doi.org/10.3390/nano9060816
Kuganathan N, Chroneos A. Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7). Nanomaterials. 2019; 9(6):816. https://doi.org/10.3390/nano9060816
Chicago/Turabian StyleKuganathan, Navaratnarajah, and Alexander Chroneos. 2019. "Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)" Nanomaterials 9, no. 6: 816. https://doi.org/10.3390/nano9060816