{"id":5676,"date":"2023-09-19T09:48:00","date_gmt":"2023-09-19T09:48:00","guid":{"rendered":"https:\/\/polonezbis.eu\/?post_type=projects&p=5676"},"modified":"2023-09-19T09:48:11","modified_gmt":"2023-09-19T09:48:11","slug":"superalkalis-as-building-blocks-for-the-design-of-unique-functional-materials","status":"publish","type":"projects","link":"https:\/\/polonezbis.eu\/en\/projects\/superalkalis-as-building-blocks-for-the-design-of-unique-functional-materials\/","title":{"rendered":"Superalkalis as building blocks for the design of unique functional materials and the catalysts for nitrogen conversion into ammonia"},"content":{"rendered":"

[vc_row][vc_column][vc_column_text]Superatoms are clusters of atoms that act like a single atom.[1-3]\u00a0 <\/sup>They have unique properties, including diverse functionalization, redox activity, and magnetic ordering. Materials made up of superatoms, so-called clusterassembled solids, hold the promise of high tunability, atomic precision, and robust architectures. Superalkalis are a class of superatoms that have extremely low ionization energy and might serve as reducing agents.[4-6]<\/sup> In this project, we will design new superalkalis and examine their chemical applications.<\/strong><\/span><\/p>\n

Celina Sikorska<\/strong>[\/vc_column_text][vc_column_text]Earth-abundant nitrogen (N2<\/sub>) is a cheap, nontoxic, and abundant nitrogenous feedstock. The Haber-Bosch process is the predominant source of the world\u2019s ammonia (NH3<\/sub>) production (of 175 million metric tons) and represents more than 90% of the annual production. Despite significant efforts in optimizing the process, it still consumes 1 to 2% of the worldwide annual energy for the high-working temperatures (at 573-873 K) and pressures (at 100-360 atm), currently producing more than 1.6% of global CO2<\/sub> emissions. So, developing efficient catalysts that convert N2<\/sub> into ammonia is vital to reduce the growing energy crisis and global warming. Chemical activation of N2<\/sub>\u00a0 by catalysts is a crucial step towards producing NH3<\/sub>\u00a0efficiently and economically. The high stability of N2<\/sub>\u00a0 makes the conversion difficult. This is a challenging transformation as N2<\/sub>\u00a0 has a N\u2261N triple bond and the activation energy is high (941 kJ\/mol). The goal of this project is to design and explore superalkalis for N2 activation and conversion into ammonia.[\/vc_column_text][vc_single_image image=”5681″ img_size=”large” alignment=”center”][vc_column_text]Using a computational (in silico<\/em>) approach and quantum mechanical techniques, we will realize the following research objectives (Fig.1):
\n\u2022 Design new superalkalis and investigate their physicochemical characterization.
\n\u2022 Design cluster assembled materials and examine their optoelectronic properties.
\n\u2022 Determine the best candidate for N2<\/sub>\u00a0 reduction reaction and examine the subsequent reactions of activated N2<\/sub>\u00a0that lead to its transformation into ammonia (NH3<\/sub>).<\/p>\n

We believe that the electronic properties of superalkalis can predict the efficiency of superalkali\/N2 complex formation. We will investigate the influence of electronic structure, ionization energy, and geometric structure on the stability and selectivity of superalkali\/N2\u00a0 complexes. The results of this project will enhance our understanding of N2\u00a0conversion into ammonia. Subsequently, this can be used to develop a pathway for sustainable nitrogen molecule utilization and fertilizer shortage reduction.[\/vc_column_text][\/vc_column][\/vc_row][vc_row][vc_column width=”2\/3″][vc_column_text]Project details<\/strong><\/span>[\/vc_column_text][vc_column_text]Project title: <\/strong>Superalkalis as building blocks for the design of unique functional materials and the catalysts for nitrogen conversion into ammonia
\nPrincipal Investigator:<\/strong> dr Celina Sikorska
\nHost institution:<\/strong> University of Gda\u0144sk
\nProject duration:<\/strong> 01.03.2023 – 28.02.2025
\nProject’s website:<\/b> www.etoh.chem.ug.edu.pl\/Polonez2023\/<\/a>[\/vc_column_text][\/vc_column][vc_column width=”1\/3″][vc_single_image image=”5679″ img_size=”260×260″ alignment=”right” style=”vc_box_circle_2″][\/vc_column][\/vc_row][vc_row][vc_column][vc_column_text]References:<\/span>
\n[1] P. Jena and Q. Sun, Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials, Chem Rev<\/em> 2018, 118, 5755-5870.<\/span>
\n[2] K. Hirata, R. Tomihara, K. Kim, K. Koyasu and T. Tsukuda, Characterization of chemically modified gold and silver clusters in gas phase, Phys Chem Chem Phys<\/em> 2019, 21, 17463-17474.<\/span>
\n[3] W. Xie, F. Yu, X. Wu, Z. Liu, Q. Yan and Z. Wang, Constructing the bonding interactions between endohedral metallofullerene superatoms by embedded atomic regulation, Phys Chem Chem Phys<\/em> 2021, 23, 15899-15903.<\/span>
\n[4] W. M. Sun, X. L. Zhang, K. Y. Pan, J. H. Chen, D. Wu, C. Y. Li, Y. Li and Z. R. Li, On the Possibility of Using the Jellium Model as a Guide To Design Bimetallic Superalkali Cations, Chem-Eur<\/em> J 2019, 25, 4358-4366.<\/span>
\n[5] T. S. Zhao, Q. Wang and P. Jena, Rational design of super-alkalis and their role in CO2<\/sub> activation, Nanoscale<\/em> 2017, 9, 4891-4897.<\/span>
\n[6] C. Sikorska and N. Gaston, N4Mg6M (M = Li, Na, K) superalkalis for CO2<\/sub>\u00a0activation, J Chem Phys<\/em> 2020, 153, 144301.<\/span>[\/vc_column_text][\/vc_column][\/vc_row]<\/p>\n","protected":false},"excerpt":{"rendered":"

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