![]() ![]() Nørskov JK, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin JR, Bligaard T, Jonsson H (2004) J Phys Chem B 108(46):17886–17892 Nørskov JK, Bligaard T, Hvolbæk B, Abild-Pedersen F, Chorkendorff I, Christensen CH (2008) Chem Soc Rev 37(10):2163–2171 Jiang T, Mowbray DJ, Dobrin S, Falsig H, Hvolbæk B, Bligaard T, Nørskov JK (2009) J Phys Chem C 113(24):10548–10553 Zambelli T, Wintterlin J, Trost J, Ertl G (1996) Science 273:1688–1690ĭahl S, Logadottir A, Egeberg RC, Larsen JH, Chorkendorff I, Törnqvist E, Nørskov JK (1999) Phys Rev Lett 83(9):1814–1817 Somorjai GA, Joyner RW, Lang B (1972) Proc Royal Soc Lond A 331:335–346 ![]() Li L, Larsen AH, Romero NA, Morozov VA, Glinsvad C, Abild-Pedersen F, Greeley J, Jacobsen KW, Nørskov JK (2013) J Phys Chem Lett 4(1):222–226 Lopez N, Janssens TVW, Clausen BS, Xu Y, Mavrikakis M, Bligaard T, Nørskov JK (2004) J Catal 223(1):232–235 Parvulescu VI, Grange P, Delmon B (1998) Catal Today 46:233–316 Glick HS, Klein JJ, Squire W (1957) J Chem Phys 27:850–857 Finally, we show that the ordering of NO decomposition rates among metals and facets is essentially unaltered when using BEP- and scaling relations in the microkinetics instead of explicit DFT calculations for each elementary reaction step, and that using a “universal” BEP relation introduces no significant additional qualitative error in trend prediction. Our study suggests that a key element for generally obtaining quantitative agreement between theory and experiments is for the simulations to address in detail the propensities of the various types of active sites. This observation lends credibility to the approach of analyzing trends in catalytic reactivity over a single low-index facet, and assuming the experimentally observed activity trends are qualitatively well-described by such a single-facet analysis. We show that the top-point location and shape of the volcano relations are approximately independent of facet. We present a study of the dissociative chemisorption of NO, O 2, and N 2 over close-packed, stepped, kinked, and open (fcc, which is in general agreement with the offset in the BEP relations. ![]()
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