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First‐Principles Design of Highly Active and Selective Catalysts for Phosgene‐Free Synthesis of Aromatic Polyurethanes
Author(s) -
Laursen Siris,
Combita Diego,
Hungría Ana B.,
Boronat Mercedes,
Corma Avelino
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201108849
Subject(s) - phosgene , catalysis , selectivity , dimethyl carbonate , octahedron , materials science , chemistry , combinatorial chemistry , chemical engineering , organic chemistry , engineering , crystal structure
Catalyst design : First principles calculations predict that phosgene can be substituted by dimethyl carbonate (DMC) in the carbamoylation of aromatic amines when using a CeO 2 catalyst preferentially exposing the low energy {111} facet. Experimental results confirm the theoretical predictions, and CeO 2 nano‐octahedra terminated by low energy {111} facets show high activity and selectivity toward the desired dicarbamoylated product.