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Published in 2019 at "ACS Applied Energy Materials"
DOI: 10.1021/acsaem.9b00449
Abstract: Metal–fluoride possesses a high potential as new high-performance water oxidation catalysts due to a highly polarized electronic configuration. However, low conductivity, related to high iconicity in metal–fluorine bonds, and instability of metal–fluoride in alkaline solution…
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Keywords:
water;
metal;
polarized electronic;
metal fluoride ... See more keywords
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Published in 2021 at "Physical Review B"
DOI: 10.1103/physrevb.104.045411
Abstract: We report a first-principles investigation of the atomic and electronic properties at the perfect and defective (001) surfaces of the antiperovskite Sr3SnO. We first performed a thermodynamical study of the atomic structure terminations and demonstrated…
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Keywords:
electronic states;
surface;
states atomic;
spin polarized ... See more keywords