Theory of Catalysis

Prof. Haijun Jiao

The main research interests are computational investigations into the following fields:

(a) homogeneous catalysis – reaction mechanisms operating in catalyzed organic transformation, with the help of transition metal complexes or metal clusters;

(b) heterogeneous catalysis – surface structure and stability of solid catalysts, and the respective reactions on the active sides of the surfaces.

We are especially interested in the hydrogenative conversion of CO2 into chemicals, such as methane and methanol, lower alcohols and hydrocarbons, and syngas using both homogeneous and heterogeneous catalysts.


Recent and selected publications in heterogenous catalysis

01.  In situ formation of ZnOx species for efficient propane dehydrogenation. Zhao, D.; Tian X.; Doronkin, D. E.; Han, S.; Kondratenko, V. A.; Grunwaldt, J.-D.; Perechodjuk, A.; Vuong, T. H.; Rabeah, J.; Eckelt, R.; Rode­merck, U.; Linke, D.; Jiang, G.; Jiao, H.; Kondratenko, E. V. Nature, 2021, 599, 234-238.

02.  Interaktive network of the dehydrogenation of alkanes, alkene and alkynes - surface carbon hydrogenative coupling on Ru(111).  Jiao, Y.; Ma, H.; Wang, H.; Li, Y.-W.; Wen, X.-D.; Jiao, H. Catal. Sci. Technol. 2021, 11, 191-210.

03.  Adsorption of CO, H2, H2O and CO2 on Fe, Co, Ni, Cu, Pd and Pt Doped Mo2C(101) Surfaces. Wang, F. Xin, T.; Jiao, H. J. Phys. Chem. C 2021, 125, 11419-11431.

04.  Simple Mechanisms of CH4 Reforming with CO2 and H2O on Supported Ni/ZrO2 Catalyst. Yang, H.; Wang, H.; Wei, L.; Yang, Y.; Li, Y.-W.; Wen, X.; Jiao, H. Phys. Chem. Chem. Phys. 2021, 23, 26392-26400.

05.  Structure-Activity-Selectivity Relationship in Propane Dehydrogenation over Rh/ZrO2 Catalysts. Zhang, Y.; Zhao, Y.; Otroshchenko, T.; Perechodjuk, A.; Kondratenko, V. A.; Bartling, S.; Rodemerck, U.; Linke, D.; Jiao, H.; Jiang, G.; Kondratenko, E. V. ACS Catal. 2020, 10, 6377-6388.

06.  Unraveling the Origins of the Synergy Effect between ZrO2 and CrOx in Supported CrZrOx for Propene Formation in Nonoxidative Propane Dehydrogenation. Han, S.; Zhao, Y.; Otroshchenko, T.; Zhang, Y.; Zhao, D.; Lund, H.; Thanh, H. V.; Rabeah, J.; Bentrup, U.; Kondratenko, V. A.; Rodemerck, W.; Linke, D.; Gao, M.; Jiao, H.; Jiang, G.; Kondratenko, E. V. ACS Catal. 2020, 10, 1575-1590.

07. Hydrocracking mechanisms of fused aromatic hydrocarbons catalyzed by Al substituted HZSM-5 – A case study of 9,10-dihydroantracene. Zhang, N.; Ma, J.; Li, R.; Jiao, H. ACS Catal. 2020, 10, 9215-9226.

08.  Mechanistic aspects of CO activation and C-C bond formation on the Fe/C-and Fe-terminated Fe3C(010) surfaces. Li, T.; Wen, X.-D.; Yang, Y.; Li, Y.-W.; Jiao, H. ACS Catal. 2020, 10, 877-890.

09. The effect of phase and crystallite size on activity and selectivity of ZrO2 for non-oxidative propane dehydrogenation. Zhang, Y.; Zhao, Y.; Otroshchenko, T.; Han, S.; Lund, H.; Rodemerck, W.; Linke, D.; Jiao, H.; Jiang, G.; Kondratenko, E. V.  J. Catal. 2019, 371, 313-324.

10. Determining the structures, acidity and adsorption properties of Al substituted HZSM-5. Zhang, N.; Liu, C.; Ma, J.; Li, R.; Jiao, H. Phys. Chem. Chem. Phys. 2019, 21, 18758-18768.


Recent and selected publications in homogeneous catalysis

11. Regiodivergent reductive opening of epoxides by catalytic hydrogenation promoted by a (cyclopentadien­one)iron complex. Tadiello, L.; Stadler, B. M.; Tin, S.; Jiao, H.; de Vries, J. G.; Gandini. T.; Pignataro, L.; Gennari, C. ACS Catal. 2022, 12, 235-246

12. Mechanisms of CoII and Acid Jointly Catalyzed Domino Conversion of CO2, H2 and CH3OH to Dialkoxy­methane – A DFT Study. Wei, Z.; Tian, X.; Bender, M.; Beller, M.; Jiao, H. ACS Catal. 2021, 11, 6908-6919.

13. Catalytic Activity of Aliphatic PNP Ligated CoIII/I Amine and Amido Complexes in Hydrogenation Reaction – Structure, Stability and Substrate dependence. Liu, J., Wei, Z. Jiao, H. ACS Catal. 2021, 11, 4593–4605.

14. A general and highly selective palladium-catalyzed hydroamidation of 1,3-diynes. Liu, J.; Schneider, C.; Yang, J.; Wei, Z.; Jiao, H.; Franke, R.; Jackstell, R.; Beller, M. Angew. Chem. Int. Ed. 2021, 60, 371-373.

15. Synthesis of Phosphinines from CoII-Catalyzed [2+2+2] Cycloaddition Reactions. Gläsel, T.; Jiao, H.; Hapke, M. ACS Catal. 2021, 11, 13434-13444.