Electrolysis F 4000Trends in the Exchange Current for Hydrogen Evolution. -A DFT based database of hydrogen chemisorption energies on close packed surfaces of a number of transition and noble metals demonstrating the correlation between hydrogen chemisorption energies and the exchange current for hydrogen evolution is given. The obtained volcano curves indicate that Pt is a better electrocatalyst than other metals for hydrogen evolution. The findings can potentially be useful in predicting bimetallic electrocatalysts for hydrogen evolution, as well as for hydrogen electro-oxidation for fuel cell applications. -(NOERSKOV, J. K.; BLIGAARD, T.; LOGADOTTIR, A.; KITCHIN, J. R.; CHEN, J. G.; PANDELOV, S.; STIMMING, U.; J. Electrochem. Soc. 152 (2005) 3, J23-J26; Dep. Phys., Tech. Univ. Den., DK-2800 Lyngby, Den.; Eng.) -W. Pewestorf 24-023
Heterogeneous catalysis H 2000Ammonia Synthesis from First-Principles Calculations. -DFT calculations are used to predict the rate of NH3 synthesis over a nanoparticle Ru catalyst. The results are in good agreement with rate measurements performed over a wide range of industrially relevant synthesis conditions. The only experimental input included is the particle size distribution for the Ru catalyst, which is determined from TEM. It is suggested that DFT calculations may be useful for computer-based methods in the search for catalysts. -(HONKALA, K.; HELLMAN, A.; REMEDIAKIS, I. N.; LOGADOTTIR, A.; CARLSSON, A.; DAHL, S.; CHRISTENSEN, C. H.; NOERSKOV*, J. K.; Sci. (Washington, D. C., USA) 307 (2005) 5709, 555-558; Dep. Phys., Tech. Univ. Den., DK-2800 Lyngby, Den.; Eng.) -W. Pewestorf 17-025
Theory of the condensed state D 1000 Trends in Hydride Formation Energies for Magnesium-3d Transition Metal Alloys -[DFT calculations using a body-centered tetragonal unit cell as a tentative model of the MgM alloys and a perovskite structure for the MgMH3 hydrides (M: Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)]. -(VEGGE*, T.; HEDEGAARD-JENSEN, L. S.; BONDE, J.; MUNTER, T. R.; NOERSKOV, J. K.; J. Alloys Compd. 386 (2005) 1-2, 1-7; Dep. Phys., Tech. Univ. Den., DK-2800 Lyngby, Den.; Eng.) -Schramke 13-007
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