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The role of excess intrinsic atoms for residual point defect balance has been discriminated by implanting Zn or O ions into Li-containing ZnO and monitoring Li redistribution and electrical resistivity after postimplant anneals. Strongly Li-depleted regions were detected in the Zn-implanted samples at depths beyond the projected range (R(p)) upon annealing ≥ 600 °C, correlating with a resistivity decrease. In contrast, similar anneals of the O-implanted samples resulted in Li accumulation at R(p) and an increased resistivity. Control samples implanted with Ar or Ne ions, yielding similar defect production as for the Zn or O implants but with no surplus of intrinsic atoms, revealed no Li depletion. Thus, the depletion of Li shows evidence of excess Zn interstitials (Zn(I)) being released during annealing of the Zn-implanted samples. These Zn(I)'s convert substitutional Li atoms (Li(Zn)) into highly mobile interstitial ones leading to the strongly Li-depleted regions. In the O-implanted samples, the high resistivity provides evidence of stable O(I)-related acceptors.
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http://dx.doi.org/10.1103/PhysRevLett.110.015501 | DOI Listing |
J Phys Chem Lett
September 2025
School of Mathematics and Computer Science, Gannan Normal University, Ganzhou, 341000, China.
This study integrates machine learning (ML) and density functional theory (DFT) to systematically investigate the oxygen electrocatalytic activity of two-dimensional (2D) TM(HXBHYB) (HX/YB = HIB (hexaaminobenzene), HHB (hexahydroxybenzene), HTB (hexathiolbenzene), and HSB (hexaselenolbenzene)) metal-organic frameworks (MOFs). By coupling transition metals (TM) with the above ligands, stable 2D TM(HXBHYB)@MOF systems were constructed. The Random Forest Regression (RFR) model outperformed the others, revealing the intrinsic relationship between the physicochemical properties of 2D TM(HXBHYB)@MOF and their ORR/OER overpotentials.
View Article and Find Full Text PDFJ Am Chem Soc
September 2025
Department of Chemistry, National Taiwan University, Taipei 106319, Taiwan.
The exclusive formation of artificial multicomponent assemblies remains a significant challenge, in contrast to the well-established organization observed in natural systems, due to intrinsic entropic constraints. To overcome this limitation, recent efforts have been focused on developing precision self-assembly strategies for the rational construction of such architectures. Here, we construct an ideal complementary pair of 2,2':6',2″-terpyridine (tpy)-based ligands by fine-tuning the substituent bulkiness, which enables the quantitative formation of robust nested cages through efficient dynamic heteroleptic complexation with multivalent coordination.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
Masaryk University, Faculty of Science, Department of Chemistry, Kotlářská 2, Brno, 611 37, Czech Republic.
Structural and magnetic properties of ultra-small tetrahedron-shaped iron oxide nanoparticles were investigated using density functional theory. Tetrahedral and truncated tetrahedral models were considered in both non-functionalized form and with surfaces passivated by pseudo-hydrogen atoms. The focus on these two morphologies reflects their experimental relevance at this size scale and the feasibility of performing fully relaxed, atomistically resolved first-principles simulations.
View Article and Find Full Text PDFAdv Mater
September 2025
KU-KIST Graduate School of Converging Science and Technology, Korea University, 145 Anam-ro, Seongbuk-gu, Seoul, 02841, Republic of Korea.
Metal-nitrogen-carbon (M-N-C) catalysts display considerable potential as cost-effective alternatives to noble metals in oxygen electrocatalysis. However, uncontrolled atomic migration and random structural rearrangement during pyrolysis often lead to disordered coordination environments and sparse active sites, fundamentally limiting their intrinsic catalytic activities and long-term durability. Herein, a novel strategy is reported for use in directionally regulating atomic migration pathways via the incorporation of a foreign metal (La).
View Article and Find Full Text PDFJ Colloid Interface Sci
September 2025
Shanxi Center of Technology Innovation for Advanced Power Battery Material, School of Chemistry and Chemical Engineering, Shanxi Normal University, Taiyuan 030032, China. Electronic address:
Against the backdrop of global carbon neutrality target driving the transformation of energy structure, alcohol fuel cells (AFCs) show great application potential; However, the sluggish kinetics of their anodic alcohol oxidation reaction hinders the commercialization of AFCs. Metallene is a novel 2D material with potential application prospect in the field of electrocatalysis. In this paper, PdMoW trimetallene has been successfully produced by a one-pot wet-chemical method, which displays a unique two-dimensional curved ultrathin graphene structure.
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