Homogenous and heterogeneous catalysis: two challenges for modern quantum chemistry
Event details
| Date | 20.12.2016 |
| Hour | 17:15 › 18:15 |
| Speaker |
Prof. Laura Gagliardi, University of Minnesota, USA Bio: Research Interests : Chemical Physics, Chemical Theory & Computation, Inorganic & Organometallic Chemistry, Nanoscience & Materials Chemistry, Energy & Catalysis. |
| Location | |
| Category | Conferences - Seminars |
Quantum chemistry is a fundamental tool for the understanding and prediction of catalytic processes. I will discuss our computational studies on homo- and heterobimetallic compounds featuring metal-metal multiple bonds and their reactivity. Various quantum chemical methods are employed to study these systems, ranging from Kohn-Sham density functional theory to our newly developed multireference version of density functional theory. I will then discuss our recent investigations of supported Ni and Co catalysts at the Zr6 node of the metal-organic framework NU-1000. These systems exhibit interesting properties in catalyzing ethylene dimerization and hydrogenation. Computational studies reveal important insights regarding the possible mechanisms of the catalysis. A library of transition metals is now under investigation, in order to screen for the best catalyst, and structure-function relationships are beginning to emerge from computational screening.
Eighth NCCR MARVEL "Distinguished Lecture"
NCCR MARVEL - Events
Eighth NCCR MARVEL "Distinguished Lecture"
NCCR MARVEL - Events
Practical information
- Informed public
- Free