A research developed by the Institute of Theoretical and Computational Chemistry of the UB on the cover of ʻJournal of Chemical Physicsʼ
An investigation led by Professor Konstantin Neyman, ICREA researcher from the Institute of Theoretical and Computational Chemistry of the UB (IQTCUB) and the Department of Physical Chemistry, shows that chemically inert supports do not alter significantly electronic and structural properties of deposited nanoparticles bigger than 1 nm despite a possible modification of their shapes. A figure highlighting the research has appeared on a cover of the Journal of Chemical Physics.
An investigation led by Professor Konstantin Neyman, ICREA researcher from the Institute of Theoretical and Computational Chemistry of the UB (IQTCUB) and the Department of Physical Chemistry, shows that chemically inert supports do not alter significantly electronic and structural properties of deposited nanoparticles bigger than 1 nm despite a possible modification of their shapes. A figure highlighting the research has appeared on a cover of the Journal of Chemical Physics.
The international team coordinated by Dr Neyman has investigated the effect of a rather chemically inert oxide support, MgO(100), on relative energies and various properties of palladium (Pd) and platinum (Pt) nanoparticles that consist of up to 155 atoms (1.6 nm in size) and exhibit bulk-like face centered cubic (fcc) structural arrangements.
Researchers comprehensively characterized interaction between metal nanoparticles (NPs) and MgO(100) support, their interface and effect of the support on NP properties. While the effect of MgO on relative stabilities of NPs with different shapes is found to be significant, other properties of NPs such as electronic structure and interatomic distances within NP do not notably change upon deposition.
This is one of the first electronic structure studies, where the effect of oxide support on sizable metal nanoparticles was investigated. This work paves the way to more realistic modeling of such complex phenomena as metal-support interaction in heterogeneous catalysis.