The Trend of Chemisorption of Hydrogen and Oxygen Atoms on Pure Transition Metals: Magnetism justifies Unexpected Behaviour of Mn and Cr
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Title
The Trend of Chemisorption of Hydrogen and Oxygen Atoms on Pure Transition Metals: Magnetism justifies Unexpected Behaviour of Mn and CrDate
2020Publisher
ElsevierISSN
2352-4928Bibliographic citation
GRACIA, Jose; BIZ, Chiara; FIANCHINI, Mauro. The Trend of Chemisorption of Hydrogen and Oxygen Atoms on Pure Transition Metals: Magnetism justifies Unexpected Behaviour of Mn and Cr. Materials Today Communications, 2020, p. 100894.Type
info:eu-repo/semantics/articlePublisher version
https://www.sciencedirect.com/science/article/pii/S2352492819311614Version
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Abstract
The spin of the electron is decisive to understand electronic interactions in heterogeneous catalysis, mainly because the stabilizing Quantum Spin Exchange Interactions (QSEI) are always a significant contribution to ... [+]
The spin of the electron is decisive to understand electronic interactions in heterogeneous catalysis, mainly because the stabilizing Quantum Spin Exchange Interactions (QSEI) are always a significant contribution to the energy of magnetic catalysts and absorbates during reaction events. Cooperative QSEI in compositions with multi-atomic open-shell configurations (QSEI-OS) maximize the influence of the spin dependent potentials, determining the electronic properties of magnetic materials and shaping their reactivity. In this paper, we explain that because of the intra- and inter- atomic QSEI-OS, high-spin (3d5) antiferromagnetic (AFM) metals like Cr and Mn can be more inert (or “noble”) than Au itself towards the formation of covalent bonds with hydrogen atoms. AFM QSEI-OS lead to a relative higher destabilization of the unoccupied (spin-)orbitals (Mott upper band) in Cr and Mn compared with other metals. In oxygen adsorption, QSEI-OS lead to the reduction of the electronic repulsions in occupied 3d5 orbitals with a concomitant decrease of the chemisorption enthalpy of the oxygen atoms. Since hydrogen and oxygen atoms are the most important intermediates in relevant catalytic processes like oxygen reduction reaction and water splitting, we observe how the effect of QSEI-OS needs to be properly incorporated as a critical factor to understand the activity of catalysts based on magnetic metals. [-]
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Materials Today Communications, Volume 23, June 2020, 100894Rights
2352-4928/ © 2020 Elsevier Ltd. All rights reserved.
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