Predicting unpredictable reactions
Research paves the way for simulating catalysts under reaction conditions


Date:
June 9, 2020
Source:
University of Pittsburgh
Summary:
New research advances the field of computational catalysis by
paving the way for the simulation of realistic catalysts under
reaction conditions.



FULL STORY ========================================================================== Computational catalysis, a field that simulates and accelerates the
discovery of catalysts for chemicals production, has largely been limited
to simulations of idealized catalyst structures that do not necessarily represent structures under realistic reaction conditions.


==========================================================================
New research from the University of Pittsburgh's Swanson School of
Engineering, in collaboration with the Laboratory of Catalysis and
Catalytic Processes (Department of Energy) at Politecnico di Milano
in Milan, Italy, advances the field of computational catalysis by
paving the way for the simulation of realistic catalysts under reaction conditions. The work, published in ACS Catalysis, was authored by Raffaele Cheula, Ph.D. student in the Maestri group; Matteo Maestri, full professor
of chemical engineering at Politecnico di Milano; and Giannis "Yanni" Mpourmpakis, Bicentennial Alumni Faculty Fellow and associate professor
of chemical engineering at Pitt.

"With our work, one can see, for example, how metal nanoparticles that are commonly used as catalysts can change morphology in a reactive environment
and affect catalytic behavior. As a result, we can now simulate
nanoparticle ensembles, which can advance any field of nanoparticles application, like nanomedicine, energy, the environment and more,"
says Mpourmpakis. "Although our application is focused on catalysis,
it has the potential to advance nanoscale simulations as a whole."
In order to model catalysis in reaction conditions, the researchers had
to account for the dynamic character of the catalyst, which is likely
to change throughout the reaction. To accomplish this, the researchers simulated how the catalysts change structure, how probable this change
is, and how that probability affects the reactions taking place on the
surface of the catalysts.

"Catalysis is behind most of the important processes in our daily
lives: from the production of chemicals and fuels to the abatement
of pollutants," says Maestri. "Our work paves the way towards
the fundamental analysis of the structure-activity relation in
catalysis. This is paramount in any effort in the quest of engineering
chemical transformation at the molecular level by achieving a detailed mechanistic understanding of the catalyst functionality.

Thanks to Raffaele's stay at Pitt, we were able to combine the expertise
in microkinetic and multiscale modeling of my group with the expertise in nanomaterials simulations and computational catalysis of Yanni's group."
The work is funded by National Science Foundation and the European
Research Council, and with computational support from the Center for
Research Computing at Pitt and CINECA in Bologna, Italy.


========================================================================== Story Source: Materials provided by University_of_Pittsburgh. Note:
Content may be edited for style and length.


========================================================================== Journal Reference:
1. Raffaele Cheula, Matteo Maestri, Giannis Mpourmpakis. Modeling
Morphology
and Catalytic Activity of Nanoparticle Ensembles Under Reaction
Conditions. ACS Catalysis, 2020; 10 (11): 6149 DOI: 10.1021/
acscatal.0c01005 ==========================================================================

Link to news story: https://www.sciencedaily.com/releases/2020/06/200609122918.htm

--- up 20 weeks, 2 hours, 34 minutes
* Origin: -=> Castle Rock BBS <=- Now Husky HPT Powered! (1337:3/111)