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Predicting catalysis: understanding ammonia synthesis from first-principles calculations.
Hellman A, Baerends EJ, Biczysko M, Bligaard T, Christensen CH, Clary DC, Dahl S, van Harrevelt R, Honkala K, Jonsson H, Kroes GJ, Luppi M, Manthe U, Nørskov JK, Olsen RA, Rossmeisl J, Skúlason E, Tautermann CS, Varandas AJ, Vincent JK. Hellman A, et al. Among authors: skulason e. J Phys Chem B. 2006 Sep 14;110(36):17719-35. doi: 10.1021/jp056982h. J Phys Chem B. 2006. PMID: 16956255
Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles.
Karlberg GS, Jaramillo TF, Skúlason E, Rossmeisl J, Bligaard T, Nørskov JK. Karlberg GS, et al. Among authors: skulason e. Phys Rev Lett. 2007 Sep 21;99(12):126101. doi: 10.1103/PhysRevLett.99.126101. Epub 2007 Sep 17. Phys Rev Lett. 2007. PMID: 17930522
Universal transition state scaling relations for (de)hydrogenation over transition metals.
Wang S, Petzold V, Tripkovic V, Kleis J, Howalt JG, Skúlason E, Fernández EM, Hvolbæk B, Jones G, Toftelund A, Falsig H, Björketun M, Studt F, Abild-Pedersen F, Rossmeisl J, Nørskov JK, Bligaard T. Wang S, et al. Among authors: skulason e. Phys Chem Chem Phys. 2011 Dec 14;13(46):20760-5. doi: 10.1039/c1cp20547a. Epub 2011 Oct 14. Phys Chem Chem Phys. 2011. PMID: 21996683
Reentrant mechanism for associative desorption: H2/Pt(110)-(1×2).
Gudmundsdóttir S, Skúlason E, Jónsson H. Gudmundsdóttir S, et al. Among authors: skulason e. Phys Rev Lett. 2012 Apr 13;108(15):156101. doi: 10.1103/PhysRevLett.108.156101. Epub 2012 Apr 10. Phys Rev Lett. 2012. PMID: 22587266
26 results