Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

Nature Materials

Volumn 5, Issue 11, 2006, Pages 909-913

  Greeley, Jeff ^a   Jaramillo, Thomas F ^a   Bonde, Jacob ^a   Chorkendorff, Ib ^a   Nørskov, Jens K ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; COMPUTATION THEORY; HYDROGEN; PROBABILITY DENSITY FUNCTION; SYNTHESIS (CHEMICAL);

COMPUTATIONAL SCREENING METHODS; ELECTROCATALYSTS; ELECTROCHEMICAL ENVIRONMENTS; HYDROGEN EVOLUTION REACTION (HER);

ELECTROLYTES;

EID: 33750453016     PISSN: 14761122     EISSN: 14764660     Source Type: Journal    
DOI: 10.1038/nmat1752     Document Type: Article

References (41)

1. Greeley, J. & Mavrikakis, M. Alloy catalysts designed from first principles. Nature Mater. 3, 810-815 (2004).
2. Muller, R. P., Philipp, D. M. & Goddard, W. A. Quantum mechanical-rapid prototyping applied to methane activation. Top. Catalys. 23, 81-98 (2003).
3. Andersson, M. P. et al Towards computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts. J. Catalys. 239, 501-506 (2006).
4. Greeley, J., Nørskov, J. K. ø Mavrikakis, M. Electronic structure and catalysis on metal surfaces. Annu. Rev. Phys. Chem. 53, 319-348 (2002).
5. Toulhoat, H. ø Raybaud, P. Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors. J. Catalys. 216, 63-72 (2003).
6. Linic, S., Jankowiak, J. & Barteau, M. A. Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles. J. Catalys. 224, 489-493 (2004).
7. Ceder, G. et al. Identification of cathode materials for lithium batteries guided by first-principles calculations. Nahire 392, 694-696 (1998).
8. Besenbacher, F. et al. Design of a surface alloy catalyst for steam reforming. Science 279, 1913-1915 (1998).
9. Franceschetti, A. & Zunger, A. The inverse hand-structure problem of finding an atomic configuration with given electronic properties. Nature 402, 60-63 (1999).
10. Vitos, L., Korzhavyi, F. A. & Johansson, B. Stainless steel optimization from quantum mechanical calculations. Nature Mater. 2, 25-28 (2003).
11. Jacobson, M. Z., Colella, W. G. & Golden, D. M. Cleaning the air and improving health with hydrogen fuel-cell vehicles. Science 308, 1901-1905 (2005).
12. Hamann, C. H., Hamnett, A. & Vielstich, W. Electrochemistry (Wiley-VCH, Weinheim, 1998).
13. Lide, D. R. (ed.) CRC Handbook of Chemistry and Physics (CRC Press, New York, 1996).
14. Conway, B. E. & Bockris, J. O. M. Electrolytic hydrogen evolution kinetics and its relation to the electronic and adsorptive properties of the metal. J. Chem. Phys. 26, 532-541 (1957).
15. Parsons, R. The rate of electrolytic hydrogen evolution and the heat of adsorption of hydrogen. Trans. Faraday Soc. 54, 1053-1063 (1958).
16. Gerischer, H. Mechanism of electrolytic discharge of hydrogen and adsorption energy of atomic hydrogen. Bull. Soc. Chim. Belg. 67, 506 (1958).
17. Irasatti, S. Work function, electronegativity, and electrochemical behaviour of metals. III. Electrolytic hydrogen evolution in acid solutions. Electroanal Chem. Interfacial Electrochem. 39, 163-184 (1972).
18. Krishtalik, L. L On the influence of hydrogenation of the cathode metal upon the overvoltage of hydrogen. Electrokhimiya 2, 616 (1966).
19. Sabatier, P. Hydrogénations et deshydrogénations par catalyse. Ber. Deutschen Chem. Gesellschaft 44, 1984 (1911).
20. Nørskov, J. K. et al. Trends in the exchange current for hydrogen evolution. J. Electrochem. Soc. 152, J23-J26 (2005).
21. Greeley, J., Kibler, L., El-Aziz, A. M., Kolb, D. M. & Nørskov, J. K. Hydrogen evolution over bimetallic systems: Understanding the trends. ChemPhysChem 7, 1032-1035 (2006).
22. Nørskov, J. K. et al. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J. Phys. Chem. B 108, 17886-17892 (2004).
23. Casado-Rivera, E. et al. Electrocatalytic activity of ordered intermetallic phases for fuel cell applications. J. Am. Chem. Soc. 126, 4043-4049 (2004).
24. Markovic, N. M. & Ross, P. N. Surface science studies of model fuel cell electrocatalysts. Surf. Sci. Rep. 45, 121-229 (2002).
25. Schmidt, T. J., Stamenkovic, V. R., Lucas, C. A., Markovic, N. M. & Ross, P. N. Surface processes and electrocatalysts on the Pt(hkl)/Bi-solution interface. Phys. Chem. Chem. Phys. 3, 3879-3890 (2001).
26. Gómez, R, Fernández-Vega, A., Feliu, J. M. & Aldaz, A. Hydrogen evolution on Pt single-crystal surfaces - effects of irreversibly adsorbed bismuth and antimony on hydrogen adsorption and evolution on Pt(100). J. Phys. Chem. 97,4769-4776 (1993).
27. Gómez, R., Feliu, J. M. & Aldaz, A. Effects of irreversibly adsorbed bismuth on hydrogen adsorption and evolution on Pt(111). Electrochim. Acta 42, 1675-1683 (1997).
28. Bowles, B. J. Formation and desorption of monolayers of bismuth on a platinum electrode. Electrochim. Acta 15, 737 (1970).
29. Clavilier, J., Feliu, J. M. & Aldaz, A. An irreversible structure sensitive adsorption step in bismuth underpotential deposition at platinum-electrodes. J. Electroanal. Chem. 243, 419-433 (1988).
30. Hayden, B. E., Murray, A. J., Parsons, R. & Pegg, D. J. UHV and electrochemical transfer studies on Pt(110)-(1×2): The influence of bismuth on hydrogen and oxygen adsorption, and the electro-oxidation of carbon monoxide. J. Electroanal. Chem. 409, 51-63 (1996).
31. Evans, R. W. & Attard, G. A. The redox behavior of compressed bismuth overlayers irreversibly adsorbed on Pt(111). J. Electroanal. Chem. 345, 337-350 (1993).
32. Hamm, U. W., Kramer, D., Zhai, R S. & Kolb, D. M. On the valence state of bismuth adsorbed on a Pt(111) electrode: an electrochemistry, LEED, and XPS study. Electrochim. Acta 43, 2969-2978 (1998).
33. Kizhakevariam, N. & Stuve, E. M. Coadsorption of bismuth with electrocatalytic molecules - a study of formic-acid oxidation on Pt(100). J. Vac. Sci. Technol. A 8, 2557-2562 (1990).
34. Vetter, K. J. Electrochemical Kinetics: Theoretical and Experimental Aspects (Academic, New York, 1967).
35. 2. J. Vac. Sci. Technol. A 3, 812-816 (1985).
36. Paffett, M. T., Campbell, C. T. & Taylor, T. N. Adsorption and growthmodes of Bi on Pt(111). J. Chem. Phys. 85, 6176-6185 (1986).
37. Hammer, B., Hansen, L. B. & Nørskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke- Ernzerhof functionals. Phys. Rev. B 59, 7413-7421 (1999).
38. Bengtsson, L. Dipole correction for surface supercell calculations. Phys. Rev. B 59, 12301-12304 (1999).
39. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. 541, 7892-7895 (1990).
40. Kresse, G. & Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater. Sci. 6, 15-50 (1996).
41. Humphrey, W., Dalke, A. & Schulten, K. VMD - visual molecular dynamics. J. Mol Graph. 14, 33-38 (1996).