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This Chinese-German collaborative project addresses the computational modeling of partial hydrogenation and partial oxidation reactions over noble metal catalysts using density functional methods. The current work focuses on the model system propanol-propylene-propane on different metal surfaces. Propanol is the partial oxidation product of propylene, while the hydrogenation of the olefin yields propane. Different reaction pathways for this conversion are investigated. The two major pathways being studied are on the one hand a dehydration-hydrogenation mechanism from propane via propylene as intermediate and on the other hand the direct hydrogenation of alcohol.

The structure of the metal catalyst surface can have significant impact on the catalyzed reactions. The presence of steps or defect sites in general on the surface can change the potential energy surface and thus results in a different reaction mechanism. These effects are currently being studied by considering multiple models which use metal slabs of different low index surfaces to describe the catalyst. This work is a preparation for the investigation of more complex reaction networks e.g. in aqueous phase reforming of polyoles. Dehydration reactions of polyoles can lead to the formation of species containing hydroxy groups, C=C double bonds and also (via keto-enol tautomerism) carbonyl groups. The existence of multiple groups, which can be hydrogenated, raises the question where the hydrogenation will preferentially occur and how the preference can be controlled. The results of this computational chemistry project will help to design catalysts of high selectivity and to identify processes with fewer steps. All these insights will contribute as building blocks of “sustainable chemistry” by using environmentally available precursors.

 

01-01-1970
IGSSE setup of interdisciplinary research in project teams
16.05.17

Apply now: 12th call for proposals

IGSSE supports up to 10 new project teams

Call closes 2 July 2017

11.06.17

Apply now: IGSSE travel grant for ICCE 2017

28-29 September 2017, TU Darmstadt

Submission deadline for abstracts: 18 June 2017

08.06.17

IGSSE Forum 2017

29-31 May 2017, TUM Science and Study Center Raitenhaslach, Burghausen

14.05.17

Climate-KIC: Join the PhD Catapult

Two-week thematic summer schools across Europe

04.05.17

IAS Symposium: Selected topics in science and technology

8-10 May 2017, IAS Building, Garching Campus

02.05.17

IAS Coffee Talk with PTL Florian Praetorius

3 May 2017, 1 pm, TUM IAS Building, Garching Campus

23.02.16

10th IGSSE Forum

1 - 4 June 2016, TUM Science and Study Center, Burghausen

05.06.16

10th IGSSE Forum

Smart cooperation - science and technology in, with and for society

15.12.15

The Science of Cooking

Doctoral Candidates explore the Secrets of a great Dinner

26.11.15

ATUMS@IGSSE

Having heard of a great Canadian Kick-Off Meeting, everyone at IGSSE was thrilled to welcome the...

20.11.15

Breakfast at IGSSE´s

Meet the IGSSE team every other month! All the things IGSSE members wanted to asked but never dared...

13.10.15

Save the Date: Canadian ATUMS Speaker on "Global Science- Global Career"

26. November 2015, 6-8 pm, IAS Faculty Club, Garching Campus

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Friday, 09. June 2017
Workshop: Standing up for science
9 June 2017, 9am-4pm, Brussels
Apply now: McKinsey 'Forschergeist' symposium
9-11 June 2017, Berlin For doctoral researchers and postdocs!