Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

A. Hellman , E. Baerends , M. Biczysko , T. Bligaard , C. Christensen , C. Clary , S. Dahl , Rob van Harrevelt , Karoliina Honkala , H. Jonsson (1) , Geert-Jan Kroes , M. Luppi , Uwe Manthe (2) , K. Nørskov , A. Olsen (3) , J. Rossmeisl , E. Skúlason , C. Tautermann , A. Varandas , K. Vincent

1 CIRPAS
2 Universität Bielefeld = Bielefeld University
3 University of Leeds

Mots clés: MCTDH

Domaines: Chimie; Physique [physics]

A. Hellman, E. Baerends, M. Biczysko, T. Bligaard, C. Christensen, et al.. Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations. Journal of Physical Chemistry B, 2006, 110 (36), pp.17719-17735. ⟨10.1021/jp056982h⟩. ⟨hal-02018508⟩