ABSTRACT
Genuine multipartite entanglement is crucial for quantum information and related technologies, but quantifying it has been a long-standing challenge. Most proposed measures do not meet the "genuine" requirement, making them unsuitable for many applications. In this work, we propose a journey toward addressing this issue by introducing an unexpected relation between multipartite entanglement and hypervolume of geometric simplices, leading to a tetrahedron measure of quadripartite entanglement. By comparing the entanglement ranking of two highly entangled four-qubit states, we show that the tetrahedron measure relies on the degree of permutation invariance among parties within the quantum system. We demonstrate potential future applications of our measure in the context of quantum information scrambling within many-body systems.
ABSTRACT
Developing effective and safe catalysts operated in the in-depth removal of iodinated X-ray contrast media is important for overcoming slow removal efficiency-induced highly toxic iodine-replaced disinfection byproducts (I-DBPs). In this study, a novel oxygen vacancies enriched heterogeneous biochar catalyst (Mo-Co-ECM) from the invasive plant was synthesized by a facile one-step hydrothermal carbonization method and used for the in-depth removal of iohexol (IOH) by the activation of peroxymonosulfate (PMS). The results indicated that after adding PMS for 3 min, the removal efficiency of IOH in Mo-Co-ECM/PMS system reached 100% and exhibited a superior degradation efficiency compared to Co-ECM/PMS and ECM/PMS system. Only nine I-DBPs were found during the degradation, which were dominated by small molecules compounds (MW<400). The in-depth degradation suppresses the formation of the toxic intermediates. The density functional theory and electron spin resonance showed that due to the existence of Mo and oxygen vacancies, the electron transfer ability was improved, which accelerated the cycle of Co3+/Co2+, so as to enhance the catalytic activity of Mo-Co-ECM/PMS system. This study is expected to provide a general way for decreasing the production of toxic intermediates during the advanced oxidation of contaminants, meanwhile recovering resources.
Subject(s)
Iohexol , Water , Oxygen , Models, TheoreticalABSTRACT
Understanding liquid-metal interfaces in catalysis is important, as the liquid can speed up surface reactions, increase the selectivity of products, and open up new favorable reaction pathways. In this work we modeled using density functional theory various steps in ethanol oxidation/decomposition over Rh(111). We considered implicit (continuum), explicit, and hybrid (implicit combined with explicit) solvation approaches, as well as two solvents, water and ethanol. We focused on modeling adsorption steps, as well as C-C/C-H bond scission and C-O bond formation reactions. Implicit solvation had very little effect on adsorption and reaction free energies. However, using the explicit and hybrid models, some free energies changed significantly. Furthermore, ethanol solvent had a more considerable impact than water solvent. We observed that preferred reaction pathways for C-C scission changed depending on the solvation model and solvent choice (ethanol or water). We also applied the bond-additivity solvation method to calculate heats of adsorption. Heats of adsorption and reaction using the bond-additivity model followed the same trends as the other solvation models, but were â¼1.1 eV more endothermic. Our work highlights how different solvation approaches can influence analysis of the oxidation/decomposition of organic surface species.
ABSTRACT
Rh-catalyzed decomposition of ethanol into CO2 and CH4 via C-C bond splitting is reported in room-temperature liquid phase under atmospheric pressure. Mechanistic investigations show that C-C bond splitting of ethanol on the noble metal surface is rapid, and CO2 forms through the oxidation of α-CH xO and ß-CH x fragments after C-C bond splitting, while CH4 forms through the hydrogenation of ß-CH x utilizing H atoms from -OH, ß-CH x, and α-CH xOH fragments.
