Understanding the reactivity of layered transition-metal sulfides: A single electronic descriptor for structure and adsorption

Journal of Physical Chemistry Letters

Volumn 5, Issue 21, 2014, Pages 3884-3889

  Tsai, Charlie ^a,b   Chan, Karen ^a,b   Nørskov, Jens K ^a,b   Abild Pedersen, Frank ^b  

^a Stanford University   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BINDING ENERGY; BINDING SITES; CATALYST ACTIVITY; DENSITY FUNCTIONAL THEORY; SULFUR; SULFUR COMPOUNDS;

ADSORPTION ENERGIES; CHEMISORPTION ENERGY; GENERAL ELECTRONICS; LINEAR CORRELATION; OPERATING CONDITION; SINGLE ELECTRONICS; STRUCTURE ACTIVITY RELATIONSHIPS; TRANSITION METAL SULFIDES;

TRANSITION METALS;

EID: 84908615144     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5020532     Document Type: Article

References (49)

1. 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.
2. 3 catalysts by NO chemisorption. J. Catal. 1983, 84, 386-401.
3. Harris, S.; Chianelli, R. R. Catalysis by transition metal sulfides: The relation between calculated electronic trends and HDS activity. J. Catal. 1984, 86, 400-412.
4. Harris, S.; Chianelli, R. R. Catalysis by transition metal sulfides: A theoretical and experimental study of the relation between the synergic systems and the binary transition metal sulfides. J. Catal. 1986, 98, 17-31.
5. Topsøe, H.; Clausen, B. S. Active sites and support effects in hydrodesulfurization catalysts. Appl. Catal. 1986, 25, 273-293.
6. Ma, X.; Sakanishi, K.; Isoda, T.; Mochida, I. Hydrodesulfurization reactivities of narrow-cut fractions in a gas oil. Ind. Eng. Chem. Res. 1995, 34, 748-754.
7. Vasudevan, P. T.; Fierro, J. A review of deep hydrodesulfurization catalysis. Catal. Rev. 1996, 38, 161-188.
8. Hensen, E. J. M.; Brans, H. J. A.; Lardinois, G. M. H. J.; de Beer, V. H. J.; van Veen, J. A. R.; van Santen, R. A. Periodic trends in hydrotreating catalysis: Thiophene hydrodesulfurization over carbon-supported 4d transition metal sulfides. J. Catal. 2000, 192, 98-107.
9. Shi, X.-R.; Jiao, H.; Hermann, K.; Wang, J. CO hydrogenation reaction on sulfided molybdenum catalysts. J. Mol. Catal. A: Chem. 2009, 312, 7-17.
10. 2 nanoparticles as catalyst for hydrogen evolution. J. Am. Chem. Soc. 2005, 127, 5308-5309.
11. 2 nanocatalysts. Science 2007, 317, 100-102.
12. Bonde, J. L.; Moses, P. G.; Jaramillo, T. F.; Nørskov, J. K.; Chorkendorff, I. Hydrogen evolution on nano-particulate transition metal sulfides. Faraday Discuss. 2008, 140, 219.
13. 2 films with vertically aligned layers. Nano Lett. 2013, 13, 1341-1347.
14. 2reduction. ChemCatChem 2014, 6, 1899-1905.
15. Asadi, M.; Kumar, B.; Behranginia, A.; Rosen, B. A.; Baskin, A.; Repnin, N.; Pisasale, D.; Phillips, P.; Zhu, W.; Haasch, R. Robust carbon dioxide reduction on molybdenum disulphide edges. Nat. Commun. 2014, 5, 4470.
16. 2 and CoMoS catalyst particles. Catal. Lett. 2000, 64, 95-99.
17. 2. Phys. Rev. Lett. 2001, 87, 196803.
18. 2 nanoparticles. Phys. Rev. B 2003, 67, 085410.
19. 2 nanoclusters. Phys. Chem. Chem. Phys. 2013, 15, 15971-15980.
20. 2 nanofilms with vertically aligned molecular layers on curved and rough surfaces. Nano Lett. 2013, 13, 3426-3433.
21. 2 nanosheets and their graphene hybrids: Synthesis, characterization and hydrogen evolution reaction studies. J. Mater. Chem. A 2014, 2, 360-364.
22. 2 catalysts for the hydrogen evolution reaction: A density functional study. Phys. Chem. Chem. Phys. 2014, 16, 13156-13164.
23. 2 catalysts for hydrodesulfurization of thiophene: A density functional study. J. Catal. 2009, 268, 201-208.
24. Merki, D.; Vrubel, H.; Rovelli, L.; Fierro, S.; Hu, X. Fe, Co, and Ni ions promote the catalytic activity of amorphous molybdenum sulfide films for hydrogen evolution. Chem. Sci. 2012, 3, 2515-2525.
25. 2 catalysts: Tuning the structure and activity via transition metal doping. Catal. Sci. Technol. 2014, DOI: 10.1039/C4CY01162G.
26. Nørskov, J. K.; Bligaard, T.; Rossmeisl, J.; Christensen, C. H. Towards the computational design of solid catalysts. Nat. Chem. 2009, 1, 37-46.
27. Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.; Bligaard, T. Surface chemistry special feature: Density functional theory in surface chemistry and catalysis. Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 937-943.
28. Nørskov, J. K.; Bligaard, T.; Logadóttir, Á.; Bahn, S.; Hansen, L. B.; Bollinger, M. V.; Bengaard, H.; Hammer, B.; Sljivancanin, Z.; Mavrikakis, M. Universality in heterogeneous catalysis. J. Catal. 2002, 209, 275-278.
29. Bligaard, T.; Nørskov, J. K.; Dahl, S.; Matthiesen, J.; Christensen, C. H.; Sehested, J. The Brønsted - Evans - Polanyi relation and the volcano curve in heterogeneous catalysis. J. Catal. 2004, 224, 206-217.
30. Hammer, B.; Nørskov, J. K. Electronic factors determining the reactivity of metal surfaces. Surf. Sci. 1995, 343, 211-220.
31. Vojvodic, A.; Hellman, A.; Ruberto, C.; Lundqvist, B. I. From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides. Phys. Rev. Lett. 2009, 103, 146103.
32. Raybaud, P.; Hafner, J.; Kresse, G.; Kasztelan, S.; Toulhoat, H. Structure, energetics, and electronic properties of the surface of a promoted MoS2 catalyst: An ab initio local density functional study. J. Catal. 2000, 190, 128-143.
33. 2 catalytic nanoparticles induced by working conditions: A theoretical study. J. Catal. 2002, 207, 76-87.
34. Trasatti, S. Work function, electronegativity, and electrochemical behaviour of metals. J. Electroanal. Chem. 1971, 33, 351-378.
35. Nørskov, J. K.; Bligaard, T.; Logadóttir, Á.; Kitchin, J. R.; Chen, J. G.; Pandelov, S.; Stimming, U. Trends in the exchange current for hydrogen evolution. J. Electrochem. Soc. 2005, 152, J23-J26.
36. Man, I. C.; Su, H. Y.; Calle Vallejo, F.; Hansen, H. A.; Martínez, J. I.; Inoglu, N. G.; Kitchin, J. R.; Jaramillo, T. F.; Nørskov, J. K.; Rossmeisl, J. Universality in oxygen evolution electrocatalysis on oxide surfaces. ChemCatChem 2011, 3, 1159-1165.
37. 2 electroreduction to methane on transition-metal catalysts. J. Phys. Chem. Lett. 2012, 3, 251-258.
38. 2reduction. Phys. Chem. Chem. Phys. 2012, 14, 1235-1245.
39. Peterson, A. A.; Abild-Pedersen, F.; Studt, F.; Rossmeisl, J.; Nørskov, J. K. How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. Energy Environ. Sci. 2010, 3, 1311.
40. 2 based catalysts - The role of dynamic surface arrangements. J. Mol. Catal. A: Chem. 2000, 163, 117-122.
41. 2 edge-site activity for hydrogen evolution via support interactions. Nano Lett. 2014, 14, 1381-1387.
42. Abild-Pedersen, F.; Greeley, J.; Studt, F.; Rossmeisl, J.; Munter, T. R.; Moses, P. G.; Skúlason, E.; Bligaard, T.; Nørskov, J. K. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. Phys. Rev. Lett. 2007, 99, 016105.
43. Vojvodic, A.; Nørskov, J. K.; Abild-Pedersen, F. Electronic structure effects in transition metal surface chemistry. Top. Catal. 2013, 57, 25-32.
44. Xin, H.; Vojvodic, A.; Voss, J.; Nørskov, J. K.; Abild-Pedersen, F. Effects of d-band shape on the surface reactivity of transition-metal alloys. Phys. Rev. B 2014, 89, 115114.
45. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; et al. Quantum ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 2009, 21, 395502.
46. 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.
47. 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.
48. 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.
49. Román-Péréz, 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.