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DFT calculations. a) Comparison of TDOS among Ni3S2, Ni3S2@SC…
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DFT calculation, (a) calculated PDOS of Ni3S2/Pt5Ru1, Ni3S…
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. DFT-optimized structure of the N3S2 ligand | Downlo…
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DFT calculations of charge transfer difference and ΔGH* of NiS2/Ni3C@…
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