Theocat Project

Theoretical Catalysis Project led by Dennis Palagin was active as a theory division of LSK between June 2016 and August 2021, and was focused on applying state-of-the-art ab initio methods to study the interplay between the structure and the chemical properties of novel catalytic materials. 

Dennis joined the Delft High Performance Computing Centre at TU Delft on 1 September 2021.

People in our project


List of publications


13/10: Xiansheng, Xing, and Ilia convinced the reviewers that the "pressure gap" is a real thing and made it to ACS Catalysis.

13/10: The cobalt oxyhydroxide formation on a La0.2Sr0.8CoO3 perovskite story has been officially upgraded from a pre-print to a paper in the Journal of Materials Chemistry A.

09/06: Johannes and Co applied their fancy spectrotomography to study the defects in the VPO catalyst and made it to Science Advances! Feel free to check out the official PSI Press Release as well.

30/05: Check out our analysis of the stretching frequencies of NO and CO adsorbed on zeolites, published today in JPCC.

23/03: Xing's PhD thesis is finally made openly accessible at the ETH Zurich library web page. 

10/03: Check out a new manuscript we wrote together with Luca Artiglia and Emiliana Fabbri of the Electrochemistry Laboratory, unravelling the great mystery of the cobalt oxyhydroxide formation on a La0.2Sr0.8CoO3 perovskite. Just a pre-print, for now.

13/01: Xing suggested an easily calculable descriptor for the strong metal-support interaction and made it into the Journal of Materials Chemistry A. Well deserved and a great start of the new year!


07/12: Amy further developed the idea of associated monomeric species in zeolites, and made it to Angewandte Chemie. Congratulations!

28/09: Thomas van Waas, a master student at TU Delft, is joining us for a six week internship to work on the structure of defects in MOFs. Welcome!

28/09: Our third production project at Swiss National Supercomputing Centre (CSCS) has just been accepted with the allocation of 135'000 node hours.

01/07: Dr. Xing Wang assumes a postdoc position at the University of Bern. Best of luck!

26/06: Check out our take on the mechanism of the strong metal-support interaction in another freshly published Nature Communications.

17/06: Our first PhD student Xing successfully defended his thesis "Thermodynamic behavior of supported transition metal based heterogeneous catalysts", and shall from now on be officially referred to as "Dr. Sc. Zoom Xing Wang".

15/05: Maxim finally convinced the referees that the contact between zinc and copper facilitates the formation of formates, and made it to Nature Communications!

01/05: Vitaly compared copper species in MOR, MFI, BEA, and FAU zeolites, and made it to Chemical Science!

04/04: Fully focusing on industrially-relevant goals and economic targets, Zoran presented a detailed analysis of deficiencies in widely employed "research for the sake of research" strategies, and paved a way to potentially resolve these. Check it out in our Journal of Catalysis perspective.

09/03: Our recent Chemical Society Reviews is now also featured on the inside back cover.

28/02: Marks's excellent review on the applicability of various experimental and theoretical approaches to unravel the great mystery of the nature of active sites in copper exchanged zeolites has finally been published by Chemical Society Reviews. Cheers!


18/12: Xing's recent PCCP paper is now listed as one of the 2019 PCCP HOT Articles. It is also featured on the inside front cover.

07/10: Xing's paper on the stability of ceria supported platinum nanoparticles got accepted to Physical Chemistry Chemical Physics. Well done, Xing!

02/10: Our paper on the mechanism of the hydrogen release in the anaerobic oxidation of methane to methanol has been accepted to ACS Catalysis!

23/09: Swiss National Supercomputing Centre (CSCS) just awarded us 100'000 node hours on their new hybrid Cray XC50 system. Happy number crunching!

18/06: By combining in-situ X-ray photoelectron spectroscopy (Luca), infrared spectroscopy (Vitaly), and theory (Dennis) we proved that multiple copper species can be involved in the selective anaerobic oxidation of methane to methanol over zeolites, and that the configurations of these species depend on the type of zeolite and the Si/Al ratio. Check out our latest  ACS Catalysis! Well done, everyone!

22/05: Check out a media release on our recent review in Nature Catalysis published by ETH Zürich.

20/05: Manoj warned the community about all the misconceptions and pitfalls he encountered while studying the conversion of methane to methanol and made it into Nature Catalysis! Well done, Manoj!

29/04: Our work on active site structure in mordenite has been featured as one of the Scientific Highlights of 2018 by the European Synchrotron Radiation Facility (ESRF). We are very proud!


24/09: Swiss National Supercomputing Centre (CSCS) just awarded us 155'000 node hours on their Cray XC40. Time for some serious number crunching!

02/08: Mark explained the MtM mechanism and made it into JACS. Well deserved!

14/05: Our new paper with Vitaly just got accepted to Angewandte Chemie. Keeping up high standards!

16/02: Our Science paper keeps on stimulating hot discussions in the community. Check out our new Comment.

08/01: Happy New Year! We are proud to announce that the average impact factor of the journals in which we published in 2017 amounts to an outstanding 14.39. Well done everyone!


30/10: Xing's paper on Ostwald ripening of Pt got accepted to Physical Chemistry Chemical Physics. Well deserved!

14/10: A collaboration with Saeed came to fruition: our paper has appeared in the Journal of Materials Chemistry A.

13/10: There's never too many Science papers. Check out our new Technical Comment with the extended discussion of our recent paper in Science.

05/05: Check out a feature article on anaerobic methane oxidation by the PSI PR department.

05/05: Vitaly and Dennis made it into Science with the paper on anaerobic oxidation of methane to methanol. Strike!

30/03: Our small production project at the Swiss National Supercomputing Centre (CSCS) got approved. Yay to more CPU time!

19/01: Our manuscript on the relative stabilities of copper oxide centers in zeolites has been published in Nanoscale!