Title : Electronic Structure and Oxidation Mechanism of Nickel-Copper Converter Matte from First-Principles Calculations.

Pub. Date : 2020 Aug 18

PMID : 32832763






1 Functional Relationships(s)
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1 Analyses of the total and partial density of states (DOS), with electron density and differential charge density, show that Cu-S and Ni-S bonds are of covalent character, and as the ratio of Ni/Cu to S decreases for the sulfides, Cu/Ni-3d orbital energies shift downward, while S-3p orbital energies shift upward. Sulfides solute carrier family 5 member 5 Homo sapiens