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Materials Science Research Lecture

Wednesday, May 19, 2021
4:00pm to 5:00pm
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Online Event
Computational Screening of Two-Dimensional Materials for Electro-Catalysis
Oliviero Andreussi, Assistant Professor, Physics, University of North Texas,

Webinar Link:

Webinar ID: 957 0877 2987


Recent advances in computational models of solvent and electrolyte environments have opened the possibility of characterizing heterogeneous catalysis and electrochemistry in a first-principles-based framework, where the multiscale nature of the developed approaches provides a significant reduction of the computational burden while retaining a good accuracy. Here, the core methodological aspects and the most recent features of these recently developed approaches, as implemented in the ENVIRON library (, will be reviewed. Applications to the screenings of two-dimensional materials as electrocatalysts for the hydrogen evolution reaction (HER) and for the oxygen evolution and reduction reactions (OER and ORR) will be presented. The proposed screening workflows allowed us to identify promising materials with low thermodynamic overpotentials and significant stability under electrochemical conditions.

More about the Speaker:

Dr. Andreussi earned his undergraduate degree in Chemical Physics in 2003 from the University of Pisa and the Scuola Normale Superiore of Pisa. He earned a Ph.D. degree (2008) in Physical Chemistry from Scuola Normale Superiore of Pisa. His Ph.D. research topic was on modeling the structure and dynamics of water at interfaces. He had several years of postdoctoral work, at MIT, Oxford, EPFL and the University of Pisa. In 2018, Dr. Andreussi began his appointment as an assistant professor at the Department of Physics of the University of North Texas, where he is currently doing research in computational physics of materials. Dr. Andreussi research is currently funded by NSF, ACS PRF, the Welch Foundation, and he received the NSF CAREER award in spring 2020. More information about Dr. Andreussi and his research can be found at and at

For more information, please contact Jennifer Blankenship by email at [email protected].