The Role of Lead (Pb) in the High Temperature Formation of MoS2 Nanotubes
Abstract
:1. Introduction
2. Results and Discussion
2.1. Annealing
Precursor | After the Solar Ablation Synthesis | After a Year in Ambient Conditions | 30 min Annealing in H2S | 1 h Annealing in H2S | 2 h Annealing in H2S |
---|---|---|---|---|---|
MoO3−x | MoO3−x (1) | MoO3−x (2) | MoS2 (3a) | MoS2 (3b) | MoS2 (3c) |
MoS2 | MoS2 (1) | MoS2 (2) | MoS2 (4a) | MoS2 (4b) | MoS2 (4c) |
2.2. DFT Calculations of Mo1−xPbxS2 Solid Solutions and Pby/MoS2 Intercalates
2.2.1. Electronic Structure
2.2.2. Estimation of the Stability Limit for Lead Atoms in the MoS2 Lattices
Isomer | Pb atoms Arrangement | Supercell Composition | Ecoh, eV/atom | ΔE, eV/Pb |
no Pb atoms | Mo32S64, x,y = 0.00 | −1.58 | - | |
Mo1−xPbxS2 Doped by | ||||
D1 | single Pb atom | Pb1Mo31S64, x = 0.031 | −1.50 | 4.65 |
D2a | two neighbor Pb atoms within the same layer | Pb2Mo30S64, x = 0.063 | −1.45 | 3.75 |
D2b | two distant Pb atoms within the same layer | Pb2Mo30S64, x = 0.063 | −1.43 | 4.63 |
D2c | two neighbor Pb atoms in different layers | Pb2Mo30S64, x = 0.063 | −1.43 | 4.42 |
D2d | two distant Pb atoms in different layers | Pb2Mo30S64, x = 0.063 | −1.43 | 4.46 |
D3a | three neighbor Pb atoms within the same layer | Pb3Mo29S64, x = 0.094 | −1.39 | 3.34 |
D4a | four neighbor Pb atoms within the same layer | Pb4Mo28S64 , x = 0.125 | −1.33 | 3.18 |
Pby/MoS2 Intercalated by | ||||
I1 | single Pb atom | Pb1/Mo32S64, y = 0.031 | −1.51 | 5.72 |
I2a | two neighbor Pb atoms within the same vdW gap | Pb2/Mo32S64, y = 0.063 | −1.47 | 3.79 |
I2b | two distant Pb atoms within the same vdW gap | Pb2/Mo32S64, y = 0.063 | −1.46 | 4.28 |
I2c | two neighbor Pb atoms in different vdW gaps | Pb2/Mo32S64, y = 0.063 | −1.44 | 5.66 |
I2d | two distant Pb atoms in different vdW gaps | Pb2/Mo32S64, y = 0.063 | −1.43 | 5.73 |
3. Experimental Section
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Brontvein, O.; Tenne, R.; Enyashin, A. The Role of Lead (Pb) in the High Temperature Formation of MoS2 Nanotubes. Inorganics 2014, 2, 363-376. https://doi.org/10.3390/inorganics2020363
Brontvein O, Tenne R, Enyashin A. The Role of Lead (Pb) in the High Temperature Formation of MoS2 Nanotubes. Inorganics. 2014; 2(2):363-376. https://doi.org/10.3390/inorganics2020363
Chicago/Turabian StyleBrontvein, Olga, Reshef Tenne, and Andrey Enyashin. 2014. "The Role of Lead (Pb) in the High Temperature Formation of MoS2 Nanotubes" Inorganics 2, no. 2: 363-376. https://doi.org/10.3390/inorganics2020363