Theoretical Chemistry and Catalysis Group --- Research Projects undertaken

Projects

In the Theoretical Chemistry Group, a number of different studies and research projects are performed. On this page you can find the different subjects studied in the group, who is performing it, and a link to a short description of the research project.

There is a seperate page (in Dutch) for students who are interested in doing a short project or their Masters project with us, which we created for that purpose.

Projects currently undertaken in the Theoretical Chemistry Group
Project	Researcher
Catalytic partial oxidation of methane: methane activation and the role of surface reconstruction. A theoretical approach	Bouke Bunnik
Dynamic Monte Carlo studies of catalytic surface reactions	Chrétien Hermse
New Dynamic Monte Carlo methods for systems of any size	Tonek Jansen
DFT Study of the Benzene to Phenol Oxidation by N₂O on Zeolites	Nelly Kachurosvkaya
Periodic DFT calculations on the oxidation of ammonia, catalyzed by platinum	Willy Offermans
Theoretical Study of Different Catalytic Performances Between Ni and Ru in Steam Reforming Reaction	Hiroshi Ohashi (finished)
Catalytic partial oxidation of methane by membranes: diffusion of oxygen through metallic membranes	Xuezhi Ke (ended)
Metal surface studies using the Modified Embedded-Atom Method with potentials based on DFT calculations	finished (Ph.D. thesis)
Ab Initio molecular dynamics simulations of liquid water and liquid water/metal surface interfaces	finished (Ph.D. thesis)
Methane activation on Ru(0001) surfaces	finished (Ph.D. thesis)
Quantum and classical dynamics of methane scattering	finished (Ph.D. thesis)
Calculation of infrared spectra of acidic groups in zeolites	finished (Ph.D. thesis)
The activation of hydrocarbons and sulfides catalyzed by acidic zeolites	finished (Ph.D. thesis)
Theory of diffusion and adsorption in zeolites	finished (Ph.D. thesis)
DFT study of the catalytic N₂O decomposition	finished