Strongly Correlated Electrons in Catalysis: Focus on Quantum Exchange

Significance 

Quantum correlations within catalysts have been recently extensively explored. Understanding complex quantum phenomena, such as those involved in ferromagnetism and metal-insulator transitions, is an interesting research area that is of great significance in both academic domain and real-life applications. For example, strongly correlated electrons have considerable influence on various aspects of heterogenous catalysts like cost, implementation, efficiency and environmental footprint. They are thus vital in enhancing the efficiency of electrocatalytic processes for green and sustainable hydrogen production. Among spin-dependent potentials, quantum spin-exchange interactions (QSEI) are the most extensively studied, even though by only few research groups. QSEI are space-time scattering events found among electrons with similar spin. Owing to their ability to change orbitals, they enable electrons with the same spin to avoid proximity. Consequently, quantum spin-exchange interactions (QSEI), which are not part of classical physics, are reportedly responsible for unique magnetic catalyst properties. Thus, the two mechanisms, QSEI and QEXI (quantum excitation interactions), are crucial considerations in quantum correlations.

Modulating the properties of spin-based devices offers a wide range of applications. To this end, modulating the surface reactivity through the influence of spin potential QSEI open-shell and orbital engineering of magnetic systems have been identified as a tenable approach for increasing its functionalities, sparking more research. As a rule, reaction kinetics exhibits a linear relationship with dominant interatomic ferromagnetic interactions and a non-linear relationship with antiferromagnetic interactions. These and many other revelations have made it possible and easier to identify the influence of spin potentials and magnetic patterns in many reactions. Previously, the authors concluded that most electronic interactions capable of enhancing the optimization of magnetic materials-based technological applications are associated with QSEI mechanisms, increasing their interest in expanding on these results.

Motivated by their previous findings, Miss Chiara Biz, Dr. Mauro Fianchini, and Dr. Jose Gracia from MagnetoCat SL in Alicante (Spain) studied the strongly correlated electrons in catalysis with a close focus on their associated quantum exchange. Building on their previous research findings, the authors aimed to provide an in-depth general overview of quantum correlations, the academic and practical significance of strongly correlated electrons, and their associated catalytic reactions. Mathematical treatments and visual spec/time diagrams were used to expand the insights beyond physics and quantum chemistry for better understanding. Additionally, the QEXI concept was introduced. QEXI concept is critical in electron transfer reactions and determining the bandgap in materials. Their research work is currently published in the journal ACS Catalysis.

The research team reported that strongly correlated electrons have a remarkable influence on the energy of magnetic materials as well as in catalysis. The presence of QEXI and QSEI exchange interactions was responsible for the unique properties of magnetic catalysis. In materials with unpaired electrons, the influence of QSEI with open shells was significant and was observed in their structure, selectively, chemical bonding, catalytic activity and electronic conductivity. The research team identified three key areas for designing catalysis systems with improved activity: ferrimagnetic catalysts are more appropriate than antiferromagnetic or nonmagnetic catalysts, the size and particle layering need to be controlled as accurately as possible, there should be a good understanding of the impact of induced defects on catalysis and the effective use of magnetic supports.

In summary, the physics behind the quantomechanic origin of QSEI open shells and their related effects on electronic transfer and magnetic catalysis was studied. The physical principles underlying the quantum exchange were presented in a manner that facilitated understanding of electronic interactions and their effects from their origin. The findings of MagnetoCat SL scientists provided an improved theoretic description which is generally deemed as the most promising path for comprehending the influence of strongly correlated catalysis. In a statement to Advances in Engineering, the authors stated that their study will advance our understanding of quantum correlations and their practical implications.

Strongly Correlated Electrons in Catalysis: Focus on Quantum Exchange - Advances in Engineering

About the author

Miss Chiara Biz obtained her B.Sc. in Chemistry at the University Ca’ Foscari of Venice in 2011 and her M.Sc. in Sustainable Chemistry and Technology at the same university in 2014, defending a thesis on the synthesis, characterization and kinetics studies of Pd(0)-quinolinic complexes. Since 2018 she has been enrolled in a Ph.D. program at the University Jaume I in Castellon de la Plana (Spain) under the supervision of Dr. Jose Gracia. She is currently a junior scientist at MagnetoCat SL (Alicante, Spain).

About the author

Dr. Mauro Fianchini obtained his M.Sc. in Chemistry at the University of Camerino (Italy) in 2004. He obtained his Ph.D. in Inorganic Chemistry from the University of Texas at Arlington (USA) in 2009, defending a combined experimental/computational thesis on Coinage metals complexes with small molecules. He won several awards and fellowships during his academic studies, including a Marie Curie COFUND fellowship at ICIQ (Tarragona, Spain). During the years he has worked at the University of Texas at Arlington (USA), at Alcon Laboratories Inc. of Fort Worth (USA), at the School of Chemistry of Bangor (UK), at Queen Mary University of London (UK) and at ICIQ of Tarragona (Spain). He also visited the University of Seville (Spain) and the Rutherford Appleton Laboratory in Didcot (UK). He is currently a senior scientist/manager of computational facilities at MagnetoCat SL..

About the author

Dr. Jose Gracia obtained his M.Sc. in Chemistry at the University of Zaragoza (Spain) in 2001. He obtained his Ph.D. in Theoretical Chemistry from the University Rovira i Virgili of Tarragona (Spain) in 2005, defending a computational thesis on new ligands for organometallic chemistry. During the years he has worked at the University of Aachen (Germany), at the University of Texas at Arlington (USA), at the University of Eindhoven (Netherlands), at the Institute of Nanoscience of Aragon (Spain), at CIRTA Emissions (Spain), at Syngaschem Bv. (Netherlands) and at Synfuels China Technology (China). He obtained his M.Sc. in Chemical Engineering at the University of Alicante (Spain) in 2020. He is currently the CEO at MagnetoCat SL.

Reference

Biz, C., Fianchini, M., & Gracia, J. (2021). Strongly Correlated Electrons in Catalysis: Focus on Quantum ExchangeACS Catalysis, 11(22), 14249-14261.

Go To ACS Catalysis

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