Magnetism in Chemistry

Dear Colleagues,

This Special Issue is entirely dedicated to magnetic interactions in chemistry. Magnetic interactions in a solid (or molecule) result from the couplings between the spins of its electrons in open shells. The spin is the intrinsic magnetic moment of the electron, our understanding of which emerges from the pioneering works of W. Pauli and P. Dirac, who reconcile relativity theory with quantum mechanics.

Magnetic couplings, or spin potentials, are the quantum interactions of homogeneous or heterogeneous catalysts that may be tuned properly to improve catalyzed chemical reactions by boosting kinetic/thermodynamic aspects (e.g., determining an acceleration of the reaction rate) or transport properties. Magnetic catalysts, with extended ferromagnetic interactions in at least one direction of space, have received substantial attention in the last decade because of their capability to catalyze notable non-conserving spin reactions such as those for the production and use of green hydrogen, water splitting and hydrogen oxidation, for instance. This topic is of such relevance nowadays that a new branch of heterogeneous catalysis can be introduced, by the name of “spintrocatalysis”.

The “spintrocatalysis” is a type of catalysis that can be influenced, tuned and improved by adjusting the electronic spins as well as the intrinsic magnetic domains of the catalyst. Many authors also report the use of external magnetic fields (extrinsic magnetism) or a mix of intrinsic and extrinsic effects to improve catalytic reactions.

Recent theoretical studies suggest that quantum exchange mechanisms are crucial to generate dominant ferromagnetic spin channels with metallic conductivity in heterogeneous catalysts; it has been demonstrated, in fact, that both dominant ferromagnetic interactions and metallic conductivity are prerequisites to achieve excellent catalytic properties. These studies have uncovered the rules that describe the different behaviors of electrons according to their spins, the quantomechanic interactions of exchange and correlation and the formation of intrinsic domains and the impact that all these factors bring to bear on heterogeneous catalysis. These new theoretical rules have already been helping researchers to address the difficult challenges of synthesizing and characterizing novel magnetic structures with the required optimal magnetic and spin-transport properties.

Spin-polarized GGA DFT functionals, corrected by Hubbard term U (among others), are currently the most applied computational methods to investigate magnetism in chemistry, although other methods such as Meta-GGA or hybrid DFT functionals, correlated post-HF methods (specifically MP2), statistical methods (such as Monte Carlo) or machine learning have been surfacing on the scene during the last decade (mainly encouraged by the concomitant technological developments in computation).

The present Special Issue welcomes submissions of original research articles and reviews that demonstrate significant advances in the field of magnetism in heterogeneous or homogeneous chemistry, such as:

• structural characterizations demonstrating novel magnetic orderings for known catalysts;
• chemical studies providing solid proofs of improvement in catalytic performances (reaction rate, selectivity, flow rate…) by intrinsic and/or extrinsic magnetism;
• innovative theoretical treatments, theoretical advances and new models in understanding and clarifying the role of magnetism in chemical reactions;
• state-of-the-art DFT (and beyond-DFT) computation, computational analyses, and simulations able to clarify crucial aspects of magnetism in chemistry;
• new synergistic approaches utilizing theory, computation and experiments devoted to clarifying crucial aspects of magnetism in chemistry.

Dr. Mauro Fianchini
Dr. José Gracia
Prof. Dr. Oleg V. Mikhailov
Guest Editors

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• magnetism
• catalysis
• spin
• spin-orbit
• magnetic field