Selective activation of peroxymonosulfate govern by B-site metal in delafossite for efficient pollutants degradation: Pivotal role of d orbital electronic configuration.

Radical and non-radical oxidation pathways have been universally validated in transition metals (TMs) oxides activated peroxymonosulfate (PMS) processes. However, achieving high efficiency and selectivity of PMS activation remains challenging due to the ambiguous tuning mechanism of TMs sites on PMS activation in thermodynamic scope. Herein, we demonstrated that the exclusive PMS oxidation pathways were regulated by d orbital electronic configuration of B-sites in delafossites (CuBO2) for Orange I degradation (CoIII 3d6 for reactive oxygen species (ROSs) vs. CrIII 3d3 for electron transfer pathway). The d orbital electronic configuration was identified to affect the orbital overlap extent between 3d of B-sites and O 2p of PMS, which induced B-sites offering different types of hybrid orbital to coordinate with O 2p of PMS, thereby forming the high-spin complex (CuCoO2@PMS) or the low-spin complex (CuCrO2@PMS), on which basis PMS was selectively dissociated to form ROSs or achieve electron transfer pathway. As indicated by thermodynamic analysis, a general rule was proposed that B-sites of less than half-filled 3d orbital tended to act as electron shuttle, i.e., CrIII (3d3), MnIII (3d4), interacting with PMS to execute an electron transfer pathway for degrading Orange I, while B-sites of between half-filled and full-filled 3d orbital preferred to be electron donator, i.e., CoIII (3d6), FeIII (3d5), activating PMS to generate ROSs. These findings lay a foundation for the oriented design of TMs-based catalysts from the atomic level according to d orbital electronic configuration optimization, as so to facilitate the achievement of PMS-AOPs with highly selective and efficient remediation of contaminants in water purification practice.

Isolate sets partition benefits community detection of parallel Louvain method.

Community detection is a vital task in many fields, such as social networks, and financial analysis, to name a few. The Louvain method, the main workhorse of community detection, is a popular heuristic method based on modularity. But it is difficult for the sequential Louvain method to deal with large-scale graphs. In order to overcome the drawback, researchers have proposed several parallel Louvain methods (Parallel Louvain Method, PLM), which suffer two challenges: (1) latency in the information synchronization and (2) communities swap. To tackle these two challenges, we propose a graph partition algorithm for the parallel Louvain method. Different from existing graph partition algorithms, our graph partition algorithm divides the graph into subgraphs called isolate sets, in which vertices are relatively decoupled from others, and the PLM computes and synchronizes information without delay and communities swap. We first describe concepts and properties of isolate sets. In the second place, we propose an algorithm to divide the graph into isolate sets, which enjoys the same computation complexity as the breadth-first search. Finally, we propose the isolate-set-based parallel Louvain method, which calculates and updates vertices information without latency and communities swap. We implement our method with OpenMP on an 8-cores PC. Experiments on 18 graphs show that our parallel method achieves a maximum 4.62 [Formula: see text] speedup compared with the sequential method, and outputs higher modularity on 14 graphs.