Quantum fundaments of catalysis: true electronic potential energy
Abstract
Catalysis is a quantum phenomenon enthalpically driven by electronic correlations with many-particle effects in all of its branches, including electro-photo-catalysis and electron transfer. This means that only probability amplitudes provide a complete relationship between the state of catalysis and observations. Thus, in any atomic system material), competing space-time electronic interactions coexist to define its (related) properties such as stability, (super)conductivity, magnetism (spin-orbital ordering), chemisorption and catalysis. Catalysts, reactants, and chemisorbed and transition states have the possibility of optimizing quantum correlations to improve reaction kinetics. Active sites with closed-shell orbital configurations share a maximum number of spin-paired electrons, mainly optimizing coulombic attractions and covalency and defining weakly correlated closed-shell (WCCS) structures. However, in compositions with open-shell orbital configurations, at least, quantum spin exchange interactions (QSEIopenshells) arise, stabilising unpaired electrons in less covalent bonds and differentiating non-weakly (or strongly) correlated open-shell (NWCOS) systems. In NWCOS catalysts, electronic ground states can have bonds with diverse and rival spin-orbital orderings as well as ferro-, ferri- and multiple antiferro-magnetic textures, which deeply define their activities. Particularly in inter-atomic ferromagnetic (FM) bonds, the increase in relevance of non-classical…
Read the paper
Related studies
- Chaos and quantum thermalization
- The Dalton quantum chemistry program system
- Cord Blood Leptin and Adiponectin as Predictors of Adiposity in Children at 3 Years of Age: A Prospective Cohort Study
- Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic pathways in diabetes
- Stable adiabatic quantum batteries
- A novel self-lipid antigen targets human T cells against CD1c(+) leukemias
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.