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First‐Principles Design of Highly Active and Selective Catalysts for Phosgene‐Free Synthesis of Aromatic Polyurethanes

2012; Wiley; Volume: 51; Issue: 17 Linguagem: Inglês

10.1002/anie.201108849

1521-3773

Siris Laursen, Diego Combita, Ana B. Hungría, Mercedes Boronat, Avelino Corma,

Asymmetric Hydrogenation and Catalysis

Catalyst design: First principles calculations predict that phosgene can be substituted by dimethyl carbonate (DMC) in the carbamoylation of aromatic amines when using a CeO2 catalyst preferentially exposing the low energy {111} facet. Experimental results confirm the theoretical predictions, and CeO2 nano-octahedra terminated by low energy {111} facets show high activity and selectivity toward the desired dicarbamoylated product.