Parastoo Agharezaei
INRS EMT, Varennes, QC

PhD Student (Prof. Ghuman’s group)

Parastoo Agharezaei is in her 3rd year of the Energy Materials and Telecommunication PhD program. Her research explores applying computational tools and artificial intelligence for catalyst design. Prior to arriving in Canada, she completed a joint Master’s Program in Physics and Functional Materials with a specialization in quantum modeling of nanomaterials from the University of Liège, Belgium, and the Technical University of Darmstadt, Germany. In 2018 and 2019, she was the recipient of the Erasmus Mundus Joint Masters Excellence scholarship.

Title of the talk:

Identification of the active sites for N2 adsorption and dissociation on Cu/Ni alloys.

Abstract: The conversion of N2 gas to NH3 offers a route to the production of ammonia. However, today’s development of nitrogen reduction is set back by the lack of a mechanistic view on how the adsorption sites are tuned by the catalyst structure in order to improve the catalytic activity. Herein, we have demonstrated the effect of surface structure of different compositions of Cu/Ni alloys on the adsorption/dissociation of N2 molecule. The activity of N2 on the surface of Cu50%Ni50% is compared to that of pure Cu and Ni. Ni alloying tunes the d-band center of Cu and results in modulating the adsorption energy of N2. The linear correlation coefficients of geometrical and electronic properties of different adsorption sites with N2 adsorption energy show that the Ni atoms play an important role in determining the adsorption energies. This correlation paves the way for further developments in designing the Nitrogen Reduction Reaction (NRR) catalysts.