Affiliation:
1. Polimero eta Material Aurreratuak: Fisika Kimika eta Teknologia Saila, Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) Donostia International Physics Center (DIPC) M. de Lardizabal Pasealekua 3 Donostia Euskadi Spain
2. Kimika Organikoa I Saila, Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) Donostia International Physics Center (DIPC) M. de Lardizabal Pasealekua 3 Donostia Euskadi Spain
3. IKERBASQUE Basque Foundation for Science E-48009 Bilbao Spain
Abstract
AbstractThe catalytic dehydrogenation of light alkanes is key to transform low‐cost hydrocarbons to high value‐added chemicals. Although Pt is extremely efficient at catalyzing this reaction, it suffers from coke formation that deactivates the catalyst. Dopants such as Sn are widely used to increase the stability and lifetime of Pt. In this work, the dehydrogenation reaction of ethane catalyzed by Pt3 and Pt2X (X=Si, Ge, Sn, P and Al) nanocatalysts has been studied computationally by means of density functional calculations. Our results show how the presence of dopants in the nanocluster structure affects its electronic properties and catalytic activity. Exploration of the potential energy surfaces show that non–doped catalyst Pt3 present low selectivity towards ethylene formation, where acetylene resulting from double dehydrogenation reaction will be obtained as a side product (in agreement with the experimental evidence). On the contrary, the inclusion of Si, Ge, Sn, P or Al as dopant agents implies a selectivity enhancement, where acetylene formation is not energetically favoured. These results demonstrate the effectiveness of such dopant elements for the design of Pt–based catalysts on ethane dehydrogenation.
Funder
Donostia International Physics Center
Barcelona Supercomputing Center