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Cation Vacancies with and without O–O Dimerization: Identifying Reconstructed Defect Configurations in Metal Oxides
Taifeng Liu; Xingfan Zhang; Jamal Abdul Nasir; Qing Hou; Liam Morgan; Jingcheng Guan; Thomas Durrant; You Lu; Thomas W. Keal; John Buckeridge; Scott M. Woodley; Stefan Goedecker; C. Richard A. Catlow; Alexey A. Sokol Tiny imperfections can make a big difference to how materials behave. The bulk phase of an ionic structure can be represented…
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Strain and dopant-induced band-gap formation in metastable ZrO: resolving the experiment-simulation discrepancy
Junting Zhang, Susannah Lea, Johannes Lischner, Andrew Horsfield, Mark Wenman The uranium dioxide fuel in nuclear reactors is used in the form of stacks of ceramic fuel pellets. These pellets are sealed in zirconium alloy tubes to protect them and prevent fission product release. The zirconium can react with the surrounding water to form an…
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ZIF-8 microcapsule with single-pore supporting Au nanoparticles inside for efficient cascade catalysis
Researchers from QMUL, Hebei University of Technology and Huzhou University built a hollow nanocapsule, a porous shell with a single opening and gold nanoparticles fixed inside, that runs a two-step chemical reaction in one pot, converting a model molecule with 99% efficiency and negligible loss of activity after repeated use. The group of Dr Devis…
