title: Unravelling the mechanism of glycerol hydrogenolysis over rhodium catalyst through combined experimental-theoretical investigations.
abstract: We report herein a detailed and accurate study of the mechanism of rhodium-catalysed conversion of glycerol into 1,2-propanediol and lactic acid. The first step of the reaction is particularly debated, as it can be either dehydration or dehydrogenation. It is expected that these elementary reactions can be influenced by pH variations and by the nature of the gas phase. These parameters were consequently investigated experimentally. On the other hand, there was a lack of knowledge about the behaviour of glycerol at the surface of the metallic catalyst. A theoretical approach on a model Rh(111) surface was thus implemented in the framework of density functional theory (DFT) to describe the above-mentioned elementary reactions and to calculate the corresponding transition states. The combination of experiment and theory shows that the dehydrogenation into glyceraldehyde is the first step for the glycerol transformation on the Rh/C catalyst in basic media under He or H(2)  atmosphere.
authors: Université de Lyon, Institut de Recherches sur la Catalyse et l'Environnement de Lyon, IRCELYON, Université Lyon I, CNRS, UMR5256, 2, Avenue Albert Einstein, 69626 Villeurbanne Cedex, France.
authors: Florian
authors: F
authors: Auneau
authors: Carine
authors: C
authors: Michel
authors: Françoise
authors: F
authors: Delbecq
authors: Catherine
authors: C
authors: Pinel
authors: Philippe
authors: P
authors: Sautet
mesh_terms: D002384:Catalysis; D005990:Glycerol / Q000737:chemistry*; D006865:Hydrogenation; D008958:Models, Molecular; D008962:Models, Theoretical; D012238:Rhodium / Q000737:chemistry*
chemical_list: D012238:Rhodium; D005990:Glycerol