Invitation to the Joint ICTP-SISSA Colloquium by Michele Parrinello, "The Physics of Catalysis", on Monday 30 January 2023 at 16:00 hrs CET, Budinich Lecture Hall, ICTP

[ICTP Director]

Dear All,

You are most cordially invited to the Joint ICTP-SISSA Colloquium by 
Prof. Michele Parrinello, Italian Institute of Technology, Genoa, Italy, 
on "The Physics of Catalysis".

The Colloquium will take place at the ICTP, in the Budinich Lecture 
Hall, on Monday 30 January at 16:00 hrs CET and will also be 
livestreamed from the ICTP website.

*Biosketch: *Michele Parrinello has been full Professor of Computational 
Science at ETH Zurich since July 2001. Until March 2003 he was Director 
of the Swiss Center for Scientific Computing (CSCS) in Manno and is now 
with the Italian Institute of Technology in Genoa, Italy as Senior 
Researcher - Principal Investigator: Atomistic Simulations. He is a 
former Member of ICTP's Scientific Council.

Parrinello'​s scientific interests are strongly interdisciplinary and 
include the study of complex chemical reactions, hydrogen-​bonded 
systems, catalysis and materials science. Together with Roberto Car he 
introduced the ab-​initio molecular dynamics method, which he is still 
developing and applying. This method, which goes under the name of 
Car-​Parrinello method, represents the beginning of a new field and has 
dramatically influenced the field of electronic structure calculations 
for solids, liquids and molecules. For his research he has been awarded 
numerous prizes, including the 2001 Award in Theoretical Chemistry of 
the American Chemical Society, the 1995 Rahman prize of the American 
Physical Society and the 1990 Hewlett-​Packard Europhysics prize. He is 
an External Scientific Member of the Max Planck Institute for Solid 
State Research, a Fellow of the American Physical Society and a Member 
of the International Academy of Quantum Molecular Science and of the 
Berlin-​Brandenburgische Akademie der Wissenschaften.

*Abstract: *The development of efficient catalysts is key to a green 
economy transition. In this respect, it suffices to mention the need to 
devise an energy-efficient production of hydrogen or an economical and 
environment friendly CO_2 sequestration process. However, the 
large-scale production of chemicals often takes place under extreme 
conditions of temperature and pressure, so extreme in fact that both 
simulations and experiment are difficult or impossible. This challenges 
the conventional picture of catalysis in which a special static 
configuration of atoms is responsible for the catalytic activity. Based 
on state-of-the-art simulations that take advantage of machine learning 
methodologies, we put forward a different picture. Namely, we associate 
the catalytic activity with a change in the physical state of the 
interface. Such a change can be induced for instance by the temperature 
or by the reactants themselves. We exemplify this behavior in the 
catalysis of ammonia by iron surfaces and the cracking of ammonia by the 
〖Li〗_2 NH ionic compound. The design of such a catalytic competent 
interfacial steady state is suggested as a strategy to design new, 
efficient and stable catalysts.

The talk will be followed by a question/answer session and light 
refreshments will be served in the lobby shortly after.

Looking forward to your participation.

With best regards,

Office of the Director, ICTP