First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface
Abstract
:1. Introduction
2. Theoretical Methods and Models
3. Results and Discussion
3.1. Molecular Adsorption
3.2. Dissociative Adsorption
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are not available from the authors. |
Site. | Orientation | Eads (eV) | ED3 (eV) | rd (Å) | rN (Å) |
---|---|---|---|---|---|
top | Ori1 | −0.20 | −0.18 | 2.60 | 1.14 |
Ori2 | −0.21 | −0.18 | 2.58 | 1.15 | |
Ori3 | −0.49 | −0.16 | 2.50 | 1.13 | |
ccp | Ori1 | −1.63 | −0.21 | 0.93 | 1.34 |
Ori2 | −0.94 | −0.19 | 1.48 | 1.25 | |
Ori3 | −0.54 | −0.19 | 1.37 | 1.19 | |
hcp | Ori1 | −0.96 | −0.19 | 1.25 | 1.28 |
Ori2 | −0.84 | −0.18 | 1.56 | 1.24 | |
Ori3 | −0.31 | −0.18 | 1.79 | 1.15 | |
bridge | Ori1 | −0.66 | −0.19 | 1.77 | 1.17 |
Ori2 1 | −0.89 | −0.19 | 1.29 | 1.25 | |
Ori3 | −0.37 | −0.19 | 1.72 | 1.16 |
Site | Eads (eV) | rd (Å) | rPu-N (Å) |
---|---|---|---|
ccp | −6.85 | 0.45 | 2.23 |
top | −4.26 | 1.81 | 1.81 |
bridge | −5.85 | 0.96 | 2.11 |
hcp | −5.67 | 0.45 | 2.22 |
Site | Eads (eV) | Edis (eV) | rd-A (Å) | rPu-N-A (Å) | rd-B (Å) | rPu-N-B (Å) |
---|---|---|---|---|---|---|
ccp-ccp | −13.60 | −2.13 | 0.45 | 2.23 | 0.46 | 2.23 |
ccp-bridge 1 | −12.48 | −1.01 | 0.42 | 2.22 | 0.94 | 2.10 |
ccp-hcp1 | −11.86 | −0.39 | 0.33 | 2.20 | 0.90 | 2.39 |
ccp-hcp2 | −12.17 | −0.70 | 0.51 | 2.24 | 0.54 | 2.24 |
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Wang, C.; Zhang, K.; Song, P.; Hu, X.; Mu, J.; Miao, Z.; Zhou, J.; He, H. First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface. Molecules 2020, 25, 1891. https://doi.org/10.3390/molecules25081891
Wang C, Zhang K, Song P, Hu X, Mu J, Miao Z, Zhou J, He H. First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface. Molecules. 2020; 25(8):1891. https://doi.org/10.3390/molecules25081891
Chicago/Turabian StyleWang, Changshui, Kai Zhang, Peng Song, Xiaofei Hu, Jinglin Mu, Zhichao Miao, Jin Zhou, and Hui He. 2020. "First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface" Molecules 25, no. 8: 1891. https://doi.org/10.3390/molecules25081891