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Published in 2017 at "Catalysis Communications"
DOI: 10.1016/j.catcom.2016.10.035
Abstract: Abstract The oxygen-deficient Ca 2 Mn 2 O 5 perovskite nanoparticles exhibit remarkably higher catalytic activity compared to CaMnO 3 and MnO 2 nanoparticles for photochemical water oxidation. The fraction of surface adsorbed hydroxyl groups…
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Keywords:
oxygen vacancy;
water;
photochemical water;
water oxidation ... See more keywords
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Published in 2021 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2021.110021
Abstract: Abstract Two-dimensional materials have been widely studied in recent years due to their excellent properties. In this paper, we investigate the structural, electronic and optical properties of pristine and vacancy defect Hf2CO2 using first-principles calculations.…
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Keywords:
hf2co2;
vacancy induced;
structural electronic;
vacancy ... See more keywords
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Published in 2017 at "Scientific Reports"
DOI: 10.1038/s41598-017-14398-6
Abstract: We investigated the effect of vacancy formation on brittle (D022) to ductile (L12-like) transition in Al3Ti using DFT calculations. The well-known pseudogap on the density of states of Al3Ti migrates towards its Fermi level from…
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Keywords:
brittle ductile;
transition;
vacancy;
ductile transition ... See more keywords