Predicting catalysis: understanding ammonia synthesis from first-principles calculations

A. Hellman, E.J. Baerends, M. Biczysko, T. Bligaard, C.L. Christensen, D.C. Clary, S. Dahl, R. van Harrevelt, K. Honkala, H. Jonsson, G. Kroes, M. Luppi, U. Manthe, J.K. Norskov, R.A. Olsen, J. Rossmeisl, E. Skulason, C.S. Tautermann, A.J. Varandas, J.L. Vincent

Research output: Contribution to JournalArticleAcademicpeer-review


Here, we give a full account of a large collaborative effort toward an atomic-scale understanding of modern industrial ammonia production over ruthenium catalysts. We show that overall rates of ammonia production can be determined by applying various levels of theory (including transition state theory with or without tunneling corrections, and quantum dynamics) to a range of relevant elementary reaction steps, such as N
Original languageEnglish
Pages (from-to)17719-35
JournalJournal of Physical Chemistry B
Issue number36
Publication statusPublished - 2006


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