2026-10-14T16:51:06Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33985661 2026-09-24T13:08:56Z category_1 category_4 category_7 category_12 category_14 category_16 category_24 category_272 category_931 category_61 category_64 category_132 category_135 portal_63 item_type_2 month_year_09_2026

Electron-Beam-Driven Ag Nanoparticle Evolution at ZIF-8/Ag₃PO₄ Heterointerfaces Júlia T. Ichikura (25104155) Gustavo H. F. Candido (25104158) Murilo Nader (25104161) Giovanna A. Grasser (23593037) Márcio D. Teodoro (19344418) Elson Longo (554329) Henrique Moreno (23035896) Miguel A. San-Miguel (2098744) Biophysics Biochemistry Medicine Cell Biology Molecular Biology Physiology Evolutionary Biology Environmental Sciences not elsewhere classified Information Systems not elsewhere classified Developmental Biology Cancer Infectious Diseases Computational Biology zeolitic imidazolate framework theoretical results establish reversible interfacial reconstruction previously unreported sequence mediates silver migration heterointerfaces silver orthophosphate heterointerfaces remains unexplored density functional theory 0 </ sup sup >+</ sup interfacial silver transport 4 </ sub 3 </ sub 8 framework toward metallic ag nanoparticles reduced ag species metallic ag ag species subsequent evolution structural transformations simulations reproduce resolved high promising visible prolonged exposure passive support outer surface nucleation precursors light photocatalyst fully dynamic external stimuli early stages continuous irradiation active medium active frameworks Silver orthophosphate (Ag₃PO₄) is a promising visible-light photocatalyst in which lattice Ag⁺ ions can be reduced to metallic Ag⁰ under external stimuli, but the subsequent evolution of these Ag species at heterogeneous interfaces remains poorly understood. Coupling Ag₃PO₄ with porous, electron-transport-active frameworks such as zeolitic imidazolate framework-8 (ZIF-8) offers a route to modulate this behavior, yet how reduced Ag species migrate across such heterointerfaces remains unexplored. Here, electron-beam irradiation (EBI) combined with time-resolved high-resolution transmission electron microscopy (HRTEM) reveals a previously unreported sequence of structural transformations in ZIF-8/Ag₃PO₄ heterostructures. Under continuous irradiation, reduced Ag species generated within Ag₃PO₄ diffuse through the ZIF-8 framework toward its outer surface, where they nucleate and grow into metallic Ag nanoparticles; prolonged exposure then drives their redistribution into the Ag₃PO₄ matrix, showing that this interfacial silver transport is fully dynamic. Density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations reproduce the early stages of this process, revealing preferential electron accumulation within Ag₃PO₄, enhanced mobility of reduced Ag species, and the formation of Ag–Ag dimers as nucleation precursors. Together, these experimental and theoretical results establish a mechanism for electron-induced interfacial mass transport in MOF/semiconductor heterostructures, in which ZIF-8 acts not as a passive support but as an active medium that mediates silver migration and reversible interfacial reconstruction. 2026-09-24T00:00:00Z Dataset Media 10.1021/acs.langmuir.6c04357.s002 https://figshare.com/articles/media/Electron-Beam-Driven_Ag_Nanoparticle_Evolution_at_ZIF-8_Ag_sub_3_sub_PO_sub_4_sub_Heterointerfaces/33985661 CC BY-NC 4.0