Dynamic Metal Charge States in Single Atom Catalysis

Núria López

Institut Català d'Investigació Química, Tarragona, Spain

Monday, 28th November 2022,16:15 s.t.

The talk will be given in hybrid mode.

You can join at:
Josef Loschmidt Hörsaal (HS 2)
University of Vienna, Faculty of Chemistry
Währinger Straße 42, 1090 Vienna

Or you can join the zoom meeting:

Dynamic Metal Charge States in Single Atom Catalysis

Metal dispersed in a host matrix represent the ultimate miniaturization of a catalytically active site. While this dispersion has been challenging to achieve, identify, and characterize, it is now well established that such materials exist and can provide stable catalytic performance.  Additionally, the electronic interaction between the metal and oxidic matrixes have resulted in new phenomena where the single atoms do not longer present an oxidation state but rather can oscillate between different states that can be finely tuned and that present different reactivity.
In the presentation, I will show how theoretical simulations can help characterizing this phenomenon and how it can be employed in practical applications.

Bio of Núria López

Prof. Núria López graduated in Chemistry (1999) and got her Ph.D. degree in Theoretical Chemistry at the University of Barcelona, Spain (1995). As a postdoctoral researcher, she joined the Center for Atomic-scale Materials Physics led by Prof. Jens K. Nørskov (Denmark). In 2005, she started her independent career at ICIQ. Her research group focuses on the theoretical research in heterogeneous photo-electro-catalysis. Prof. López has co-authored over 200 scientific publications. In 2010 she was awarded an ERC Starting Grant (2010) and then an ERC Proof-of-concept (2015) by the European Research Council. She was awarded a “Prize for Excellence” by the Real Sociedad Española de Química in 2015. She has collaborated with several industries in Europe to leverage atomistic modelling, participated in nine EU projects, and served in several committees in the European Union, including the most important supercomputing initiatives in Europe (she is currently Chair of PRACE‘s Steering Committee).