Listar por autoría "901dba1d-8b48-45d7-808b-b4136f204590"
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A discussion on the possible involvement of singlet oxygen in oxygen electrocatalysis
Chen, Gao; Sun, Yuanmiao; Chen, Riccardo Ruixi; Biz, Chiara; Fisher, Adrian; Sherburne, Matthew; Ager, Joel; Gracia, Jose; Xu, Zhichuan J IOP Publishing (2021-05-11)The dioxygen molecule has two bound states, singlet and triplet, which are different in energy, lifetime, and reactivity. In the context of oxygen electrocatalysis as applied to fuel cells and water splitting the involved ... -
Catalysis Meets Spintronics; Spin Potentials Associated with Open-Shell Orbital Configurations Enhance the Activity of Pt3Co Nanostructures for Oxygen Reduction: A Density Functional Theory Study
Biz, Chiara; Fianchini, Mauro; Gracia, Jose American Chemical Society (2020)One of the main obstacles in the implementation of hydrogen fuel cells (HFC) lies in the efficiency loss due to the overpotential of the oxygen reduction reaction (ORR). Nowadays, the best catalysts for cathodes in HFC are ... -
Ferromagnetic Ligand Holes in Cobalt Perovskite Electrocatalysts as Essential Factor for High Activity Towards Oxygen Evolution
Zhang, Ling; Cheruvathur, Ajin; Biz, Chiara; Fianchini, Mauro; Gracia, Jose Royal Society of Chemistry (2019)The definition of the interplay between chemical composition, electro-magnetic configuration and catalytic activity requires a rational study of the orbital physics behind active materials. Apart from Coulomb forces, ... -
Gold(I) Metallo‐Tweezers for the Recognition of Functionalized Polycyclic Aromatic Hydrocarbons by Combined π–π Stacking and H‐Bonding
Biz, Chiara; Ibáñez, Susana; Poyatos, Macarena; Gusev, Dmitry; Peris, Eduardo Wiley (2017)Two gold(I)‐based metallo‐tweezers with bis(Au−NHC) pincers and a carbazole connector have been obtained and used for the recognition of polycyclic aromatic hydrocarbons (PAHs). In the case of the tweezer with pyrene–NHC ... -
Magnetism and Heterogeneous Catalysis: In Depth on the Quantum Spin-Exchange Interactions in Pt3M (M = V, Cr, Mn, Fe, Co, Ni, and Y)(111) Alloys
Biz, Chiara; Fianchini, Mauro; Polo, Victor; Gracia, Jose American Chemical Society (2020-11-11)Bimetallic Pt-based alloys have drawn considerable attention in the last decades as catalysts in proton-exchange membrane fuel cells (PEMFCs) because they closely fulfill the two major requirements of high performance and ... -
Review on Magnetism in Catalysis: From Theory to PEMFC Applications of 3d Metal Pt-Based Alloys
Biz, Chiara; Gracia, Jose; Fianchini, Mauro MDPI (2022-11-22)The relationship between magnetism and catalysis has been an important topic since the mid-20th century. At present time, the scientific community is well aware that a full comprehension of this relationship is required ... -
Spin polarisation in dual catalysts for the oxygen evolution and reduction reactions
Gracia, Jose; Fianchini, Mauro; Biz, Chiara; Polo, Victor; Gómez, Roberto Elsevier (2021-07-09)Strongly correlated catalysts can be understood from precise quantum approximations. Incorporating properly electronic correlations thus let’s define Spin rules in catalysis, opening a new door towards optimum compositions ... -
Strongly Correlated Electrons in Catalysis: Focus on Quantum Exchange
Biz, Chiara; Fianchini, Mauro; Gracia, Jose American Chemical Society (2021-11-10)The understanding of quantum correlations within catalysts is an active and advanced research field, absolutely necessary when attempting to describe all the relevant electronic factors in catalysis. In our previous research, ... -
The Trend of Chemisorption of Hydrogen and Oxygen Atoms on Pure Transition Metals: Magnetism justifies Unexpected Behaviour of Mn and Cr
Gracia, Jose; Biz, Chiara; Fianchini, Mauro Elsevier (2020)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 ...