Erratum: "two-dimensional metal dichalcogenides and oxides for hydrogen evolution: A computational screening approach" (Journal of Physical Chemistry Letters (2015) 6:9 (1577-1585) DOI: 10.1021/acs.jpclett.5b00353));Two-dimensional metal dichalcogenides and oxides for hydrogen evolution: A computational screening approach

Journal of Physical Chemistry Letters

Volumn 6, Issue 9, 2015, Pages 1527-1585

  Pandey, Mohnish ^a   Vojvodic, Aleksandra ^b   Thygesen, Kristian S ^a   Jacobsen, Karsten W ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

BEEF vdW; density functional theory; distortions; hydrogen evolution; metastability; screening; uncertainties

Indexed keywords

BINDING ENERGY; COMPUTATION THEORY; DISTORTION (WAVES); HYDROGEN BONDS; SCREENING; VAN DER WAALS FORCES;

ACTIVITY DESCRIPTOR; FORMATION ENERGIES; HYDROGEN EVOLUTION; HYDROGEN EVOLUTION REACTIONS; METASTABILITIES; SCREENING APPROACHES; TWO-DIMENSIONAL METALS; UNCERTAINTIES;

DENSITY FUNCTIONAL THEORY;

EID: 84928986847     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b01299     Document Type: Erratum

References (41)

1. Dressselhaus, M. S.; Thomas, I. L. Alternative Energy Technologies Nature 2001, 414, 332-337
2. Crabtree, G. W.; Dresselhaus, M. S.; Buchanan, M. V. The Hydrogen Economy Phys. Today 2004, 57, 39-44
3. Greeley, J.; Jaramillo, T. F.; Bonde, J. L.; Chorkendorff, I.; Nørskov, J. K. Computational High-Throughput Screening of Electrocatalytic Materials for Hydrogen Evolution Nat. Mater. 2006, 5, 909-913
4. Okamoto, Y.; Ida, S.; Hyodo, J.; Hagiwara, H.; Ishihara, T. J. Synthesis and Photocatalytic Activity of Rhodium-doped Calcium Niobate Nanosheets for Hydrogen Production from a Water/Methanol System without Cocatalyst Loading J. Am. Chem. Soc. 2011, 133, 18034-18037
5. Cobo, S.; Heidkamp, J.; Jacques, P.-A.; Fize, J.; Fourmond, V.; Guetaz, L.; Jousselme, B.; Ivanova, V.; Dau, H.; Palacin, S. A Janus Cobalt-Based Catalytic Material for Electro-Splitting of Water Nat. Mater. 2012, 11, 802-807
6. 2P (001) Surface: The Importance of Ensemble Effect J. Am. Chem. Soc. 2005, 127, 14871-14878
7. Popczun, E. J.; McKone, J. R.; Read, C. G.; Biacchi, A. J.; Wiltrout, A. M.; Lewis, N. S.; Schaak, R. E. Nanostructured Nickel Phosphide as an Electrocatalyst for the Hydrogen Evolution Reaction J. Am. Chem. Soc. 2013, 135, 9267-9270
8. 2 Nanosheets for Hydrogen Evolution Nat. Mater. 2013, 12, 850-855
9. 2 Nanosheets J. Am. Chem. Soc. 2013, 135, 10274-10277
10. 2 Nanosheets as Catalysts for Hydrogen Evolution Reaction Nano Lett. 2013, 13, 6222-6227
11. 2 Nanoparticles on Three-dimensional Substrate for Efficient Hydrogen Evolution ACS Nano 2014, 8, 4940-4947
12. 2 Nanocatalysts Science 2007, 317, 100-102
13. 2 Phases J. Phys. Chem. C 2011, 115, 24586-24591
14. 2 Nanoparticles Phys. Rev. B 2003, 67, 085410
15. 2 Nanoparticles as Catalyst for Hydrogen Evolution J. Am. Chem. Soc. 2005, 127, 5308-5309
16. 2 Edge-Site Activity for Hydrogen Evolution via Support Interactions Nano Lett. 2014, 14, 1381-1387
17. Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dulak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A. Electronic Structure Calculations with GPAW: A real-space Implementation of the Projector Augmented-wave Method J. Phys.: Condens. Matter 2010, 22, 253202
18. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
19. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
20. Stevanovic, V.; Lany, S.; Zhang, X.; Zunger, A. Correcting Density Functional Ttheory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-phase Reference Energies Phys. Rev. B 2012, 85, 115104
21. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-zone Integrations Phys. Rev. B 1976, 13, 12
22. Wellendorff, J.; Lundgaard, K. T.; Møgelhøj, A.; Petzold, V.; Landis, D. D.; Nørskov, J. K.; Bligaard, T.; Jacobsen, K. W. Density Functionals for Surface Science: Exchange-correlation Model Development with Bayesian Error Estimation Phys. Rev. B 2012, 85, 235149
23. Medford, A. J.; Wellendorff, J.; Vojvodic, A.; Studt, F.; A.-Pedersen, F.; Jacobsen, K. W.; Bligaard, T.; Nørkov, J. K. Assessing the Reliability of Calculated Catalytic Ammonia Synthesis Rates Science 2014, 345, 197
24. Irikura, K. K. Experimental Vibrational Zero-Point Energies: Diatomic Molecules J. Phys. Chem. Ref. Data 2007, 36, 389
25. Linstrom, P. J.; Mallard, W. NIST Chemistry WebBook; NIST Standard Reference Database 69; National Institute of Standards and Technology: Gaithersburg, MD, 1998.
26. 2 Monolayer J. Phys. Chem. C 2014, 118, 1515-1522
27. 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure J. Phys. Chem. C 2012, 116, 8983-8999
28. 2 Nat. Nanotechnol. 2014, 9, 391-396
29. Stokes, H. T.; Hatch, D. M. FINDSYM: Program for Identifying the Space Group Symmetry of a Crystal J. Appl. Crystallogr. 2005, 38, 237-238
30. 2 Due to Electronic and Vibrational Decoupling Nat. Commun. 2014, 5, 3252
31. Rossnage, K. On the Origin of Charge-Density Waves in Select Layered Transition-Metal Dichalcogenides J. Phys.: Condens. Matter 2011, 23, 213001
32. 2 arXiv 2013, arXiv:1310.1866v1 [cond-mat.mes-hall]
33. Trasatti, S. Work Function, Electronegativity, and Electrochemical Behaviour of Metals: III. Electrolytic Hydrogen Evolution in Acid Solutions J. Electroanal. Chem. 1972, 39, 163
34. Bockris, J. O.; Reddy, A. K. N.; Gamboa-Aldeco, M. Modern Electrochemistry 2A, 2 nd ed.; Kluwer Academic/Plenum Publishers: New York, 1998.
35. Tsai, C.; Chan, K.; Nørskov, J. K.; Abild-Pedersen, F. Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption J. Phys. Chem. Lett. 2014, 5, 3884-3889
36. Tsai, C.; Chan, K.; Nørskov, J. K.; Abild-Pedersen, F. Theoretical Insights into the Hydrogen Evolution Activity of Layered Transition Metal Dichalcogenides. Surf. Sci. 2015, 10.1016/j.susc.2015.01.019.
37. Seitz, L. C.; Chen, Z.; Forman, A. J.; Pinaud, B. A.; Benck, J. D.; Jaramillo, T. F. Modeling Practical Performance Limits of Photoelectrochemical Water Splitting Based on the Current State of Materials Research ChemSusChem 2014, 7, 1372
38. Mubeen, S.; Lee, J.; Singh, N.; Moskovitsb, M.; McFarland, E. W. Stabilizing Inorganic Photoelectrodes for Efficient Solar-to-Chemical Energy Conversion Energy Environ. Sci. 2013, 6, 1633
39. Saal, J. E.; Kirklin, S.; Aykol, M.; Meredig, B.; Wolverton, C. Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) JOM 2013, 65, 1501-1509
40. Belsky, A.; Hellenbrandt, M.; Karen, V. L.; Luksch, P. New developments in the Inorganic Crystal Structure Database (ICSD): Accessibility in Support of Materials Research and Design Acta Crystallogr. 2002, B58, 364-369
41. Lebègue, S.; Björkman, T.; Klintenberg, M.; Nieminen, R. M.; Eriksson, O. Two-Dimensional Materials from Data Filtering and Ab Initio Calculations Phys. Rev. X 2013, 3, 031002