来源：ACS PublicationsPiezocatalysis has emerged as a promising technology for environmental remediation by harnessing mechanical energy to drive redox reactions. In this study, Sm2O3-doped (Ba0.85Ca0.15)(Zr0.1Ti0.9)O3 (BCZT) solid solutions have been synthesized via a facile solid-state reaction to systematically investigate the effects of Sm3+ doping on the phase structure, defect chemistry, and piezocatalytic activity. Rietveld refinement, transmission electron microscopy, and Raman spectroscopy all confirm the coexistence of rhombohedral, orthorhombic, and tetragonal phases. The morphotropic ...
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2026
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来源：ACS PublicationsYb vacancy color centers on diamond (110) surfaces are promising candidates for long-coherence solid-state qubits and scalable quantum networks. However, their performance is strongly affected by surface termination, where the mechanism of charge redistribution and its impact on defect dynamics remain unclear. Here, we combine first-principles calculations and machine-learning molecular dynamics (MLMD) to systematically study F-, H-, N-, and O-terminated surfaces. The results reveal that the electronegativity of the terminating atom governs interfacial charge rearrangement, ...
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2026
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Ab Initio Approach to the Temperature-Dependent Coupled Substitution of Rare Earth Elements (REE) into Fluorapatite using Halide (F, Cl), Monazite, Bastnäsite, and Aqueous REE Sources 来源：ACS PublicationsRare earth elements are crucial for developing alternative energy sources, such as batteries, for current and future applications. Mineral exploration and processing rely on thermodynamic models, which require accurate properties for all of the involved minerals and solutes. Modeling REE deportment in geological and engineered systems is challenging due to their tendency to occur in trace ...
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2026
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来源：X-MOLThermochemical energy storage (TCES) systems are gaining widespread consideration to increase the dispatchability of renewable energies. Reduction/oxidation of metal oxides has the advantage that air can be used during both reaction steps, simplifying the process scheme. Copper oxide is an interesting candidate, thanks to its high reaction heat and low toxicity, but it suffers from strong sintering at high temperatures because of the low melting point of Cu2O. This work investigates the use of copper/cerium mixed oxides to reduce sintering phenomena, in order to allow their use in TCES...
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2026
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