Reactivity of Nanostructures group
Departament de Química Física
Institut de Química Teòrica i Computacional
Universitat de Barcelona (UBCN)
UBCN founded in 1450, with presently 106 departments, 38 institutes and research centers hosts over 84000 students and employs over 5000 full-time professors and staff members involved in research. UBCN is ranked the first Spanish university and the 23rd European institution in scientific quality and productivity, publishing almost 4000 scientific publications per year. UBCN manages about 150 European projects, for an amount over 9 million € per year and generate an overall research income of 70 million €. The project research team is a part of the IQTCUB (Institute of Theoretical and Computational Chemistry of UB) created in the year 2007. The IQTCUB consists of 18 research groups, covering almost all areas of the computational and theoretical chemistry.
Research of the PI, Prof. Konstantin Neyman, focuses on modeling of advanced, in particular nanostructured, materials important for catalysis, sustainable energy technologies and related chemical applications. He is among the leading experts in computer modeling of the structure and reactivity of materials relevant to heterogeneous catalysis and modern energy technology. A general research aim is to understand at the atomic level, by carrying out large-scale quantum mechanical computer calculations, how the structure and composition of a material are related with its function in a given chemical process. It is often almost impossible to obtain this information experimentally, but its absence drastically hinders design of materials with desired tailor-made properties. The PI initiated the design and extensive use of model NPs to realistically mimic metal and oxide catalytic systems. This approach is essential for the present proposal to gain an atomic-level insight into the structure-reactivity relations of complex nanostructured FC catalysts from the large-scale first-principles modeling. Research along two complementary lines will be performed on the basis of this expertise: a) Nanoscale Models – adaption of available and development of new NP models in order to realistically describe active sites on nanostructured surfaces of these catalysts and b) Reactivity of Nanostructures – computational modeling of the reactions mediated by these sites, either isolated or functionally coupled. One post doc and one PhD student will be assigned on exclusive basis to the planned research of the project. The PI is currently supervising two PhD students, one post-doctoral researcher and advises several research visitors and international collaborators (in Germany, Russia and Bulgaria). The existing PI’s team will provide all necessary support for the new members to be hired within the present project.
The computer software for proposed DFT calculations is available. The group owns computer hardware installed in the in-house IQTCUB facility for parallel computing of more than 2000 processors and value over 1.5 million €. Only its most recent part consists of 100 nodes, each equipped with two 6-core Intel Nehalem X5650 processors operating at 2.66 GHz, 48 GB of 1066 MHz RAM and 1 TB disk memory, providing overall peak performance of 13 TFlops. It gives to the group an exclusive access for usage of about 1 million CPU hours per year. Similar annual CPU time amount is consumed from the computing services of the Red Española de Supercomputación, granted in the frameworks of international competitions of research projects.