Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.128
Publication date: 18th July 2023
The Haber-Bosch (HB) reaction is definitely one of the most important reaction of the 20th century with tremendous impact on significant, for mankind, sectors, such as fertilizers, chemical industry, medicine, bio-fuels and ammonia production [1]. It is now well accepted that the relative activity of metallic HB catalysts can be correlated to their binding energies with N-containing species in terms of a volcano-shaped relationship. Metals that bind nitrogen too strongly or too weakly are on either side of the volcano [2]. Thus, it is important to devise a knowledge-based catalyst design that could potentially replace the Haber-Bosch method, while achieving high efficiency and energy saving towards sustainable NH3 production under ambient conditions. In this regard, herein we present two approaches for understanding the N2 acivation and conversion: (a) density functional theory (DFT) calculations are used in order to screen the N2 activation capacity and the accompanied electronic interactions for a portfolio of bimetallic alloys based on Mo, Ru and Fe metals, while using those metals as reference ones. (b) the role of defects in a new family of ceria-based oxide catalysts is explored from both experimental and computational point of view. These new type of oxide systems quickly enhance the ability to form and eliminate oxygen through redox reactions.
Authors acknowledge Khalifa University for the funding through the RC2-2018-022 and CIRA 2020-077 as well as the ASPIRE through the AARE 2019 grant.