Warsaw University, ICM and Department of Chemistry (WAR)

Principal investigator: 
Wojciech Grochala


The goal of the research of the Warsaw 'novel materials group' is to predict the properties of new materials based on chemical periodicity and first principles, and to verify these findings by strongly focused experiments. Grochala has expertise in the use of quantum methods for molecules and solids [131], with emphasis on new materials [132] and hydrides [133], and also in a range of experimental methods including vibrational, electronic, and XPS spectroscopy [134], X-ray diffractommetry [135], microwave wave and magnetic measurements [136], and thermal analysis. We have recently focused on H2 storage [13], H2 transfer catalysis, compressed and novel hydrides [137], and on experimental studies of solid hydrogen storage materials and of hydrogen clathrate compounds.

Facilities and infrastructure

We own the controlled-atmosphere high-energy mill for mechanochemical synthesis of doped hydrides, and we have access to all facilities at our University necessary for sample characterization (solid state and solution NMR, IR, Raman, UV-VIS, MS, ICP-mass, AAS, X-Ray microprobe, X-ray powder and single crystal diffractometry, STM, AFM, TEM). In July 2006 we will acquire a high-quality glovebox and CPI analyzer from the Fund for Polish Science and Technology (grant of 200 kEuro). We also plan to buy (in the autumn of 2006) a state-of-the-art TGA/DSC machine equipped with NIR and QMS with funding from the EC and Polish National Science Foundation. We have access to computational resources at the two Polish largest supercomputer centers, TASK and ICM.

Training and tutoring capacity

Grochala has experience with tutoring M.Sc. and Ph.D. students, and teaches applied science courses at the MSc/PhD level that will be useful for the ESR ( "Chemistry of new materials", "Theoretical design of novel materials"). Grochala is now heading the "Laboratory of Technology of Novel Functional Materials" which is a joint enterprise of the Department of Chemistry and the Interdisciplinary Center for Computational Modeling. The ESR will learn from us a vitalizing blend of experiment and theory, and will be able to simultaneously make use of them through a permanent feedback between theory and experiment. Ph.D. students in the group already performing research on production and storage of hydrogen will facilitate transfer of pre-existing knowledge to the ESR who will work in the group.

Experience with international collaboration

Grochala and his group are involved in worldwide collaborations, in particular with inorganic chemistry and materials physics labs, such as with Edwards, Oxford [131]; Porch, Cardiff [135]; Zemva, Ljubljana [138]; Struzhkin, Carnegie Institution, and also with theoretical labs, such as with Hoffmann, Cornell [132]; Ashcroft, Cornell [137]. These interactions have been very fruitful, leading to many publications.

Key publications

  • W. Grochala, P.P. Edwards, Hydrides of The Chemical Elements for The Storage and Production of Hydrogen, Chem. Rev. 104, 1283 (2004).
  • W. Grochala, Theoretical Quest for the Titanium-Substituted Hydrocarbons, Chem. Commun. 2330 (2005).
  • J. Feng, W. Grochala, T. Jaron, R. Hoffmann, A. Bergara, N.W. Ashcroft, Prediction of Superconductivity in SiH4 at High Pressure - En Route to 'Metallic Hydrogen', Phys. Rev. Lett. 96, 017006 (2006).


13. W. Grochala and P.P. Edwards, Chem.Rev. 104, 1283 (2004).
37. W. Grochala and P.P. Edwards, J. Alloys Comp. 404-406, 31 (2005).
131. W. Grochala, P.P. Edwards, and R. Hoffmann, Chem. Eur. J. 9, 575 (2003).
132. W. Grochala and R. Hoffmann, Angew. Chem. Int. Ed. Engl. 42, 1682 (2003).
133. W. Grochala, Chem. Commun. 2330 (2005).
134. W. Grochala and J. Bukowska, Vib. Spectrosc. 17, 145 (1998).
135. W. Grochala, A. Porch, and P.P. Edwards, Solid State Commun. 130, 137 (2004).
136. W. Grochala and P.P. Edwards, Phys. Stat. Sol. B 240, R11 (2003).
137. J. Feng, W. Grochala, T. Jaron, R. Hoffmann, A. Bergara, and N.W. Ashcroft, Phys. Rev. Lett. 96, 017006 (2006)