Single-layer MoS2 with sulfur vacancies: Structure and catalytic application

Journal of Physical Chemistry C

Volumn 118, Issue 10, 2014, Pages 5346-5351

  Le, Duy ^a   Rawal, Takat B ^a   Rahman, Talat S ^a  

^a UNIVERSITY OF CENTRAL FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLYBDENUM COMPOUNDS; SULFUR;

BASAL PLANES; CATALYTIC APPLICATIONS; CHEMICAL APPLICATIONS; FORMATION ENERGIES; ROW STRUCTURE; SULFUR ATOMS; SULFUR VACANCIES; VACANCY STRUCTURES;

VACANCIES;

EID: 84896373362     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp411256g     Document Type: Article

References (38)

1. 2: A New Direct-Gap Semiconductor Phys. Rev. Lett. 2010, 105, 136805-1-4
2. 2 Nano Lett. 2010, 10, 1271-1275
3. 2 Film Langmuir 2011, 27, 11650-11653
4. 2 Atomic Layers with Chemical Vapor Deposition Adv. Mater. 2012, 24, 2320-2325
5. 2 Thin Layers on Insulating Substrates Nano Lett. 2012, 12, 1538-1544
6. 2 Substrate Small 2012, 8, 966-971
7. 2 Transistors Nat. Nanotechnol. 2011, 6, 147-150
8. 2 Thin Flake Transistors Nano Lett. 2012, 12, 1136-1140
9. 2 Phototransistors ACS Nano 2012, 6, 74-80
10. 2 Nat. Nanotechnol. 2013, 8, 497-501
11. 2 ACS Nano 2011, 5, 9934-9938
12. 2 Transistors Nano Lett. 2012, 12, 4674-4680
13. Chhowalla, M.; Shin, H. S.; Eda, G.; Li, L. J.; Loh, K. P.; Zhang, H. The Chemistry of Two-Dimensional Layered Transition Metal Dichalcogenide Nanosheets Nat. Chem. 2013, 5, 263-275
14. 2 Nanoclusters Revealed by Scanning Tunneling Microscopy J. Catal. 2004, 224, 94-106
15. Surisetty, V. R.; Dalai, A. K.; Kozinski, J. Alcohols as Alternative Fuels: An Overview Appl. Catal., A 2011, 404, 1-11
16. Laursen, A. B.; Kegnaes, S.; Dahl, S.; Chorkendorff, I. Molybdenum Sulfides-Efficient and Viable Materials for Electro- and Photoelectrocatalytic Hydrogen Evolution Energy Environ. Sci. 2012, 5, 5577-5591
17. 2: Characterization and Mechanistic Investigation Nano Res. 2013, 6, 200-207
18. 2 Films with Vertically Aligned Layers Nano Lett. 2013, 13, 1341-1347
19. 2 Appl. Phys. Lett. 2013, 102, 252108-1-5
20. 2 Nanofilms with Vertically Aligned Molecular Layers on Curved and Rough Surfaces Nano Lett. 2013, 13, 3426-3433
21. 2 Nanocrystals Nat. Nanotechnol. 2007, 2, 53-58
22. Ma, Q.; Odenthal, P. M.; Mann, J.; Le, D.; Wang, C. S.; Zhu, Y.; Chen, T.; Sun, D.; Yamaguchi, K.; Tran, T. Controlled Argon Beam-Induced Desulfurization of Monolayer Molybdenum Disulfide J. Phys.: Condens. Matter 2013, 25, 252201-1-5
23. Komsa, H.-P.; Kotakoski, J.; Kurasch, S.; Lehtinen, O.; Kaiser, U.; Krasheninnikov, A. V. Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping Phys. Rev. Lett. 2012, 109, 035503-1-5
24. Kresse, G.; Furthmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
25. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
26. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
27. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
28. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
29. 2: Angle-Resolved Photoelectron Spectroscopy and ab Initio Calculations Phys. Rev. B 2001, 64, 235305
30. Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985
31. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
32. Thonhauser, T.; Cooper, V. R.; Li, S.; Puzder, A.; Hyldgaard, P.; Langreth, D. C. Van Der Waals Density Functional: Self-Consistent Potential and the Nature of the Van Der Waals Bond Phys. Rev. B 2007, 76, 125112
33. Román-Pérez, G.; Soler, J. M. Efficient Implementation of a Van Der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Phys. Rev. Lett. 2009, 103, 096102
34. Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van Der Waals Density Functional for General Geometries Phys. Rev. Lett. 2004, 92, 246401
35. Lee, K.; Murray, E. D.; Kong, L. Z.; Lundqvist, B. I.; Langreth, D. C. Higher-Accuracy Van Der Waals Density Functional Phys. Rev. B 2010, 82, 081101
36. Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical Accuracy for the Van Der Waals Density Functional J. Phys.: Condens. Matter 2010, 22, 022201
37. Klimeš, J.; Bowler, D. R.; Michaelides, A. Van Der Waals Density Functionals Applied to Solids Phys. Rev. B 2011, 83, 195131
38. 2: Evolution of Atomic Structure under Electron Irradiation Phys. Rev. B 2013, 88, 035301-1-8